Info: NAMD 2.5b1 for Origin2000-MPI Info: Info: Please visit http://www.ks.uiuc.edu/Research/namd/ Info: and send feedback or bug reports to namd@ks.uiuc.edu Info: Info: Please cite Kale et al., J. Comp. Phys. 151:283-312 (1999) Info: in all publications reporting results obtained with NAMD. Info: Info: Sending usage information to NAMD developers via UDP. Info: Sent data is: 1 NAMD 2.5b1 Origin2000-MPI 8 forseti1 jphillip Info: Running on 8 processors. Info: 8576 kB of memory in use. Measuring processor speeds... Done. Info: Configuration file is equil.namd TCL: Suspending until startup complete. Info: SIMULATION PARAMETERS: Info: TIMESTEP 1 Info: NUMBER OF STEPS 0 Info: STEPS PER CYCLE 20 Info: PERIODIC CELL BASIS 1 30 0 0 Info: PERIODIC CELL BASIS 2 15 25.98 0 Info: PERIODIC CELL BASIS 3 0 0 64 Info: PERIODIC CELL CENTER 0 0 0 Info: WRAPPING ALL CLUSTERS AROUND PERIODIC BOUNDARIES ON OUTPUT. Info: WRAPPING TO IMAGE NEAREST TO PERIODIC CELL CENTER. Info: LOAD BALANCE STRATEGY Other Info: LDB PERIOD 4000 steps Info: FIRST LDB TIMESTEP 100 Info: MAX SELF PARTITIONS 50 Info: MAX PAIR PARTITIONS 20 Info: SELF PARTITION ATOMS 125 Info: PAIR PARTITION ATOMS 200 Info: PAIR2 PARTITION ATOMS 400 Info: INITIAL TEMPERATURE 0 Info: CENTER OF MASS MOVING? NO Info: DIELECTRIC 1 Info: EXCLUDE SCALED ONE-FOUR Info: 1-4 SCALE FACTOR 1 Info: DCD FILENAME equil_out.dcd Info: DCD FREQUENCY 100 Warning: INITIAL COORDINATES WILL NOT BE WRITTEN TO DCD FILE Info: XST FILENAME equil_out.xst Info: XST FREQUENCY 100 Info: NO VELOCITY DCD OUTPUT Info: OUTPUT FILENAME equil_out Info: NO RESTART FILE Info: SWITCHING ACTIVE Info: SWITCHING ON 8.5 Info: SWITCHING OFF 10 Info: PAIRLIST DISTANCE 11.5 Info: MARGIN 5 Info: HYDROGEN GROUP CUTOFF 2.5 Info: PATCH DIMENSION 19 Info: ENERGY OUTPUT STEPS 10 Info: TIMING OUTPUT STEPS 100 Info: FIXED ATOMS ACTIVE Info: FORCES BETWEEN FIXED ATOMS ARE CALCULATED Info: HARMONIC CONSTRAINTS ACTIVE Info: HARMONIC CONS EXP 2 Info: LANGEVIN DYNAMICS ACTIVE Info: LANGEVIN TEMPERATURE 310 Info: LANGEVIN DAMPING COEFFICIENT IS 10 INVERSE PS Info: LANGEVIN DYNAMICS NOT APPLIED TO HYDROGENS Info: LANGEVIN PISTON PRESSURE CONTROL ACTIVE Info: TARGET PRESSURE IS 1.01325 BAR Info: OSCILLATION PERIOD IS 200 FS Info: DECAY TIME IS 100 FS Info: PISTON TEMPERATURE IS 310 K Info: PRESSURE CONTROL IS GROUP-BASED Info: INITIAL STRAIN RATE IS 0 0 0 Info: CELL FLUCTUATION IS ANISOTROPIC Info: SHAPE OF CELL IS CONSTRAINED IN X-Y PLANE Info: PARTICLE MESH EWALD (PME) ACTIVE Info: PME TOLERANCE 1e-06 Info: PME EWALD COEFFICIENT 0.312341 Info: PME INTERPOLATION ORDER 4 Info: PME GRID DIMENSIONS 32 32 64 Info: FULL ELECTROSTATIC EVALUATION FREQUENCY 4 Info: USING VERLET I (r-RESPA) MTS SCHEME. Info: C1 SPLITTING OF LONG RANGE ELECTROSTATICS Info: PLACING ATOMS IN PATCHES BY HYDROGEN GROUPS Info: NONBONDED FORCES EVALUATED EVERY 2 STEPS Info: RANDOM NUMBER SEED 1019104746 Info: USE HYDROGEN BONDS? NO Info: COORDINATE PDB grama.pdb Info: STRUCTURE FILE grama.psf Info: PARAMETER file: CHARMM format! Info: PARAMETERS par_all27_prot_lipid.inp Info: PARAMETERS par-extraterms.inp Warning: DUPLICATE DIHEDRAL ENTRY FOR CP1-C-N-CP1 PREVIOUS VALUES MULTIPLICITY: 1 k=2.75 n=2 delta=180 INCREASING MULTIPLICITY TO: 2 k=0.3 n=4 delta=0 Warning: DUPLICATE DIHEDRAL ENTRY FOR CP3-N-C-CP1 PREVIOUS VALUES MULTIPLICITY: 1 k=2.75 n=2 delta=180 INCREASING MULTIPLICITY TO: 2 k=0.3 n=4 delta=0 Warning: DUPLICATE DIHEDRAL ENTRY FOR CT1-C-N-CP1 PREVIOUS VALUES MULTIPLICITY: 1 k=2.75 n=2 delta=180 INCREASING MULTIPLICITY TO: 2 k=0.3 n=4 delta=0 Warning: DUPLICATE DIHEDRAL ENTRY FOR CT1-C-N-CP3 PREVIOUS VALUES MULTIPLICITY: 1 k=2.75 n=2 delta=180 INCREASING MULTIPLICITY TO: 2 k=0.3 n=4 delta=0 Warning: DUPLICATE DIHEDRAL ENTRY FOR CT1-C-NH1-CT1 PREVIOUS VALUES MULTIPLICITY: 1 k=1.6 n=1 delta=0 INCREASING MULTIPLICITY TO: 2 k=2.5 n=2 delta=180 Warning: DUPLICATE DIHEDRAL ENTRY FOR CT1-CT2-CPH1-CPH1 PREVIOUS VALUES MULTIPLICITY: 1 k=0.2 n=1 delta=0 INCREASING MULTIPLICITY TO: 2 k=0.27 n=2 delta=0 Warning: DUPLICATE DIHEDRAL ENTRY FOR CT1-CT2-CPH1-CPH1 PREVIOUS VALUES MULTIPLICITY: 2 k=0.2 n=1 delta=0 k=0.27 n=2 delta=0 INCREASING MULTIPLICITY TO: 3 k=0 n=3 delta=0 Warning: DUPLICATE DIHEDRAL ENTRY FOR CT1-NH1-C-CP1 PREVIOUS VALUES MULTIPLICITY: 1 k=1.6 n=1 delta=0 INCREASING MULTIPLICITY TO: 2 k=2.5 n=2 delta=180 Warning: DUPLICATE DIHEDRAL ENTRY FOR CT2-C-N-CP1 PREVIOUS VALUES MULTIPLICITY: 1 k=2.75 n=2 delta=180 INCREASING MULTIPLICITY TO: 2 k=0.3 n=4 delta=0 Warning: DUPLICATE DIHEDRAL ENTRY FOR CT2-C-N-CP3 PREVIOUS VALUES MULTIPLICITY: 1 k=2.75 n=2 delta=180 INCREASING MULTIPLICITY TO: 2 k=0.3 n=4 delta=0 Warning: DUPLICATE DIHEDRAL ENTRY FOR CT2-C-NH1-CT1 PREVIOUS VALUES MULTIPLICITY: 1 k=1.6 n=1 delta=0 INCREASING MULTIPLICITY TO: 2 k=2.5 n=2 delta=180 Warning: DUPLICATE DIHEDRAL ENTRY FOR CT2-C-NH1-CT2 PREVIOUS VALUES MULTIPLICITY: 1 k=1.6 n=1 delta=0 INCREASING MULTIPLICITY TO: 2 k=2.5 n=2 delta=180 Warning: DUPLICATE DIHEDRAL ENTRY FOR CT2-C-NH1-CT3 PREVIOUS VALUES MULTIPLICITY: 1 k=1.6 n=1 delta=0 INCREASING MULTIPLICITY TO: 2 k=2.5 n=2 delta=180 Warning: DUPLICATE DIHEDRAL ENTRY FOR CT2-NH1-C-CP1 PREVIOUS VALUES MULTIPLICITY: 1 k=1.6 n=1 delta=0 INCREASING MULTIPLICITY TO: 2 k=2.5 n=2 delta=180 Warning: DUPLICATE DIHEDRAL ENTRY FOR CT2-NH1-C-CT1 PREVIOUS VALUES MULTIPLICITY: 1 k=1.6 n=1 delta=0 INCREASING MULTIPLICITY TO: 2 k=2.5 n=2 delta=180 Warning: DUPLICATE DIHEDRAL ENTRY FOR CT2-SM-SM-CT2 PREVIOUS VALUES MULTIPLICITY: 1 k=1 n=1 delta=0 INCREASING MULTIPLICITY TO: 2 k=4.1 n=2 delta=0 Warning: DUPLICATE DIHEDRAL ENTRY FOR CT2-SM-SM-CT2 PREVIOUS VALUES MULTIPLICITY: 2 k=1 n=1 delta=0 k=4.1 n=2 delta=0 INCREASING MULTIPLICITY TO: 3 k=0.9 n=3 delta=0 Warning: DUPLICATE DIHEDRAL ENTRY FOR CT3-C-N-CP1 PREVIOUS VALUES MULTIPLICITY: 1 k=2.75 n=2 delta=180 INCREASING MULTIPLICITY TO: 2 k=0.3 n=4 delta=0 Warning: DUPLICATE DIHEDRAL ENTRY FOR CT3-C-N-CP3 PREVIOUS VALUES MULTIPLICITY: 1 k=2.75 n=2 delta=180 INCREASING MULTIPLICITY TO: 2 k=0.3 n=4 delta=0 Warning: DUPLICATE DIHEDRAL ENTRY FOR CT3-C-NH1-CT1 PREVIOUS VALUES MULTIPLICITY: 1 k=1.6 n=1 delta=0 INCREASING MULTIPLICITY TO: 2 k=2.5 n=2 delta=180 Warning: DUPLICATE DIHEDRAL ENTRY FOR CT3-C-NH1-CT2 PREVIOUS VALUES MULTIPLICITY: 1 k=1.6 n=1 delta=0 INCREASING MULTIPLICITY TO: 2 k=2.5 n=2 delta=180 Warning: DUPLICATE DIHEDRAL ENTRY FOR CT3-C-NH1-CT3 PREVIOUS VALUES MULTIPLICITY: 1 k=1.6 n=1 delta=0 INCREASING MULTIPLICITY TO: 2 k=2.5 n=2 delta=180 Warning: DUPLICATE DIHEDRAL ENTRY FOR CT3-CT2-CPH1-CPH1 PREVIOUS VALUES MULTIPLICITY: 1 k=0.2 n=1 delta=0 INCREASING MULTIPLICITY TO: 2 k=0.27 n=2 delta=0 Warning: DUPLICATE DIHEDRAL ENTRY FOR CT3-CT2-CPH1-CPH1 PREVIOUS VALUES MULTIPLICITY: 2 k=0.2 n=1 delta=0 k=0.27 n=2 delta=0 INCREASING MULTIPLICITY TO: 3 k=0 n=3 delta=0 Warning: DUPLICATE DIHEDRAL ENTRY FOR CT3-CT2-S-CT3 PREVIOUS VALUES MULTIPLICITY: 1 k=0.24 n=1 delta=180 INCREASING MULTIPLICITY TO: 2 k=0.37 n=3 delta=0 Warning: DUPLICATE DIHEDRAL ENTRY FOR CT3-NH1-C-CP1 PREVIOUS VALUES MULTIPLICITY: 1 k=1.6 n=1 delta=0 INCREASING MULTIPLICITY TO: 2 k=2.5 n=2 delta=180 Warning: DUPLICATE DIHEDRAL ENTRY FOR CT3-NH1-C-CT1 PREVIOUS VALUES MULTIPLICITY: 1 k=1.6 n=1 delta=0 INCREASING MULTIPLICITY TO: 2 k=2.5 n=2 delta=180 Warning: DUPLICATE DIHEDRAL ENTRY FOR CT3-S-CT2-CT2 PREVIOUS VALUES MULTIPLICITY: 1 k=0.24 n=1 delta=180 INCREASING MULTIPLICITY TO: 2 k=0.37 n=3 delta=0 Warning: DUPLICATE DIHEDRAL ENTRY FOR CT3-SM-SM-CT3 PREVIOUS VALUES MULTIPLICITY: 1 k=1 n=1 delta=0 INCREASING MULTIPLICITY TO: 2 k=4.1 n=2 delta=0 Warning: DUPLICATE DIHEDRAL ENTRY FOR CT3-SM-SM-CT3 PREVIOUS VALUES MULTIPLICITY: 2 k=1 n=1 delta=0 k=4.1 n=2 delta=0 INCREASING MULTIPLICITY TO: 3 k=0.9 n=3 delta=0 Warning: DUPLICATE DIHEDRAL ENTRY FOR H-OH1-CT1-CT1 PREVIOUS VALUES MULTIPLICITY: 1 k=1.33 n=1 delta=0 INCREASING MULTIPLICITY TO: 2 k=0.18 n=2 delta=0 Warning: DUPLICATE DIHEDRAL ENTRY FOR H-OH1-CT1-CT1 PREVIOUS VALUES MULTIPLICITY: 2 k=1.33 n=1 delta=0 k=0.18 n=2 delta=0 INCREASING MULTIPLICITY TO: 3 k=0.32 n=3 delta=0 Warning: DUPLICATE DIHEDRAL ENTRY FOR H-OH1-CT1-CT3 PREVIOUS VALUES MULTIPLICITY: 1 k=1.33 n=1 delta=0 INCREASING MULTIPLICITY TO: 2 k=0.18 n=2 delta=0 Warning: DUPLICATE DIHEDRAL ENTRY FOR H-OH1-CT1-CT3 PREVIOUS VALUES MULTIPLICITY: 2 k=1.33 n=1 delta=0 k=0.18 n=2 delta=0 INCREASING MULTIPLICITY TO: 3 k=0.32 n=3 delta=0 Warning: DUPLICATE DIHEDRAL ENTRY FOR H-OH1-CT2-CT1 PREVIOUS VALUES MULTIPLICITY: 1 k=1.3 n=1 delta=0 INCREASING MULTIPLICITY TO: 2 k=0.3 n=2 delta=0 Warning: DUPLICATE DIHEDRAL ENTRY FOR H-OH1-CT2-CT1 PREVIOUS VALUES MULTIPLICITY: 2 k=1.3 n=1 delta=0 k=0.3 n=2 delta=0 INCREASING MULTIPLICITY TO: 3 k=0.42 n=3 delta=0 Warning: DUPLICATE DIHEDRAL ENTRY FOR H-OH1-CT2-CT2 PREVIOUS VALUES MULTIPLICITY: 1 k=1.3 n=1 delta=0 INCREASING MULTIPLICITY TO: 2 k=0.3 n=2 delta=0 Warning: DUPLICATE DIHEDRAL ENTRY FOR H-OH1-CT2-CT2 PREVIOUS VALUES MULTIPLICITY: 2 k=1.3 n=1 delta=0 k=0.3 n=2 delta=0 INCREASING MULTIPLICITY TO: 3 k=0.42 n=3 delta=0 Warning: DUPLICATE DIHEDRAL ENTRY FOR H-OH1-CT2-CT3 PREVIOUS VALUES MULTIPLICITY: 1 k=1.3 n=1 delta=0 INCREASING MULTIPLICITY TO: 2 k=0.3 n=2 delta=0 Warning: DUPLICATE DIHEDRAL ENTRY FOR H-OH1-CT2-CT3 PREVIOUS VALUES MULTIPLICITY: 2 k=1.3 n=1 delta=0 k=0.3 n=2 delta=0 INCREASING MULTIPLICITY TO: 3 k=0.42 n=3 delta=0 Warning: DUPLICATE DIHEDRAL ENTRY FOR HS-S-CT2-CT1 PREVIOUS VALUES MULTIPLICITY: 1 k=0.24 n=1 delta=0 INCREASING MULTIPLICITY TO: 2 k=0.15 n=2 delta=0 Warning: DUPLICATE DIHEDRAL ENTRY FOR HS-S-CT2-CT1 PREVIOUS VALUES MULTIPLICITY: 2 k=0.24 n=1 delta=0 k=0.15 n=2 delta=0 INCREASING MULTIPLICITY TO: 3 k=0.27 n=3 delta=0 Warning: DUPLICATE DIHEDRAL ENTRY FOR HS-S-CT2-CT3 PREVIOUS VALUES MULTIPLICITY: 1 k=0.24 n=1 delta=0 INCREASING MULTIPLICITY TO: 2 k=0.15 n=2 delta=0 Warning: DUPLICATE DIHEDRAL ENTRY FOR HS-S-CT2-CT3 PREVIOUS VALUES MULTIPLICITY: 2 k=0.24 n=1 delta=0 k=0.15 n=2 delta=0 INCREASING MULTIPLICITY TO: 3 k=0.27 n=3 delta=0 Warning: DUPLICATE DIHEDRAL ENTRY FOR N-C-CP1-CP2 PREVIOUS VALUES MULTIPLICITY: 1 k=0.4 n=1 delta=0 INCREASING MULTIPLICITY TO: 2 k=0.6 n=2 delta=0 Warning: DUPLICATE DIHEDRAL ENTRY FOR N-C-CP1-HB PREVIOUS VALUES MULTIPLICITY: 1 k=0.4 n=1 delta=180 INCREASING MULTIPLICITY TO: 2 k=0.6 n=2 delta=0 Warning: DUPLICATE DIHEDRAL ENTRY FOR N-C-CP1-N PREVIOUS VALUES MULTIPLICITY: 1 k=0.3 n=1 delta=0 INCREASING MULTIPLICITY TO: 2 k=-0.3 n=4 delta=0 Warning: DUPLICATE DIHEDRAL ENTRY FOR NH1-C-CP1-CP2 PREVIOUS VALUES MULTIPLICITY: 1 k=0.4 n=1 delta=0 INCREASING MULTIPLICITY TO: 2 k=0.6 n=2 delta=0 Warning: DUPLICATE DIHEDRAL ENTRY FOR NH1-C-CP1-HB PREVIOUS VALUES MULTIPLICITY: 1 k=0.4 n=1 delta=180 INCREASING MULTIPLICITY TO: 2 k=0.6 n=2 delta=0 Warning: DUPLICATE DIHEDRAL ENTRY FOR NH1-C-CP1-N PREVIOUS VALUES MULTIPLICITY: 1 k=0.3 n=1 delta=0 INCREASING MULTIPLICITY TO: 2 k=-0.3 n=4 delta=0 Warning: DUPLICATE DIHEDRAL ENTRY FOR NH2-CC-CP1-CP2 PREVIOUS VALUES MULTIPLICITY: 1 k=0.4 n=1 delta=0 INCREASING MULTIPLICITY TO: 2 k=0.6 n=2 delta=0 Warning: DUPLICATE DIHEDRAL ENTRY FOR NH2-CC-CP1-HB PREVIOUS VALUES MULTIPLICITY: 1 k=0.4 n=1 delta=180 INCREASING MULTIPLICITY TO: 2 k=0.6 n=2 delta=0 Warning: DUPLICATE DIHEDRAL ENTRY FOR NH2-CC-CP1-N PREVIOUS VALUES MULTIPLICITY: 1 k=0.3 n=1 delta=0 INCREASING MULTIPLICITY TO: 2 k=-0.3 n=4 delta=0 Warning: DUPLICATE DIHEDRAL ENTRY FOR O-C-CP1-CP2 PREVIOUS VALUES MULTIPLICITY: 1 k=0.4 n=1 delta=180 INCREASING MULTIPLICITY TO: 2 k=0.6 n=2 delta=0 Warning: DUPLICATE DIHEDRAL ENTRY FOR O-C-CP1-HB PREVIOUS VALUES MULTIPLICITY: 1 k=0.4 n=1 delta=0 INCREASING MULTIPLICITY TO: 2 k=0.6 n=2 delta=0 Warning: DUPLICATE DIHEDRAL ENTRY FOR O-C-N-CP1 PREVIOUS VALUES MULTIPLICITY: 1 k=2.75 n=2 delta=180 INCREASING MULTIPLICITY TO: 2 k=0.3 n=4 delta=0 Warning: DUPLICATE DIHEDRAL ENTRY FOR O-C-N-CP3 PREVIOUS VALUES MULTIPLICITY: 1 k=2.75 n=2 delta=180 INCREASING MULTIPLICITY TO: 2 k=0.3 n=4 delta=0 Warning: DUPLICATE DIHEDRAL ENTRY FOR O-CC-CP1-CP2 PREVIOUS VALUES MULTIPLICITY: 1 k=0.4 n=1 delta=180 INCREASING MULTIPLICITY TO: 2 k=0.6 n=2 delta=0 Warning: DUPLICATE DIHEDRAL ENTRY FOR O-CC-CP1-HB PREVIOUS VALUES MULTIPLICITY: 1 k=0.4 n=1 delta=0 INCREASING MULTIPLICITY TO: 2 k=0.6 n=2 delta=0 Warning: DUPLICATE DIHEDRAL ENTRY FOR OB-CD-OS-CT2 PREVIOUS VALUES MULTIPLICITY: 1 k=0.965 n=1 delta=180 INCREASING MULTIPLICITY TO: 2 k=3.85 n=2 delta=180 Warning: DUPLICATE DIHEDRAL ENTRY FOR OB-CD-OS-CT3 PREVIOUS VALUES MULTIPLICITY: 1 k=0.965 n=1 delta=180 INCREASING MULTIPLICITY TO: 2 k=3.85 n=2 delta=180 Warning: DUPLICATE DIHEDRAL ENTRY FOR OBL-CL-OSL-CTL1 PREVIOUS VALUES MULTIPLICITY: 1 k=0.965 n=1 delta=180 INCREASING MULTIPLICITY TO: 2 k=3.85 n=2 delta=180 Warning: DUPLICATE DIHEDRAL ENTRY FOR OBL-CL-OSL-CTL2 PREVIOUS VALUES MULTIPLICITY: 1 k=0.965 n=1 delta=180 INCREASING MULTIPLICITY TO: 2 k=3.85 n=2 delta=180 Warning: DUPLICATE DIHEDRAL ENTRY FOR OBL-CL-OSL-CTL3 PREVIOUS VALUES MULTIPLICITY: 1 k=0.965 n=1 delta=180 INCREASING MULTIPLICITY TO: 2 k=3.85 n=2 delta=180 Warning: DUPLICATE DIHEDRAL ENTRY FOR OSL-PL-OSL-CTL2 PREVIOUS VALUES MULTIPLICITY: 1 k=1.2 n=1 delta=180 INCREASING MULTIPLICITY TO: 2 k=0.1 n=2 delta=180 Warning: DUPLICATE DIHEDRAL ENTRY FOR OSL-PL-OSL-CTL2 PREVIOUS VALUES MULTIPLICITY: 2 k=1.2 n=1 delta=180 k=0.1 n=2 delta=180 INCREASING MULTIPLICITY TO: 3 k=0.1 n=3 delta=180 Warning: DUPLICATE DIHEDRAL ENTRY FOR OSL-PL-OSL-CTL3 PREVIOUS VALUES MULTIPLICITY: 1 k=1.2 n=1 delta=180 INCREASING MULTIPLICITY TO: 2 k=0.1 n=2 delta=180 Warning: DUPLICATE DIHEDRAL ENTRY FOR OSL-PL-OSL-CTL3 PREVIOUS VALUES MULTIPLICITY: 2 k=1.2 n=1 delta=180 k=0.1 n=2 delta=180 INCREASING MULTIPLICITY TO: 3 k=0.1 n=3 delta=180 Warning: DUPLICATE DIHEDRAL ENTRY FOR OHL-PL-OSL-CTL2 PREVIOUS VALUES MULTIPLICITY: 1 k=0.95 n=2 delta=0 INCREASING MULTIPLICITY TO: 2 k=0.5 n=3 delta=0 Warning: DUPLICATE DIHEDRAL ENTRY FOR OHL-PL-OSL-CTL3 PREVIOUS VALUES MULTIPLICITY: 1 k=0.95 n=2 delta=0 INCREASING MULTIPLICITY TO: 2 k=0.5 n=3 delta=0 Warning: DUPLICATE DIHEDRAL ENTRY FOR CTL1-CTL2-CL-OSL PREVIOUS VALUES MULTIPLICITY: 1 k=-0.15 n=1 delta=180 INCREASING MULTIPLICITY TO: 2 k=0.53 n=2 delta=180 Warning: DUPLICATE DIHEDRAL ENTRY FOR CTL2-CTL2-CL-OSL PREVIOUS VALUES MULTIPLICITY: 1 k=-0.15 n=1 delta=180 INCREASING MULTIPLICITY TO: 2 k=0.53 n=2 delta=180 Warning: DUPLICATE DIHEDRAL ENTRY FOR CTL3-CTL2-CL-OSL PREVIOUS VALUES MULTIPLICITY: 1 k=-0.15 n=1 delta=180 INCREASING MULTIPLICITY TO: 2 k=0.53 n=2 delta=180 Warning: DUPLICATE DIHEDRAL ENTRY FOR NTL-CTL2-CTL2-OHL PREVIOUS VALUES MULTIPLICITY: 1 k=4.3 n=1 delta=180 INCREASING MULTIPLICITY TO: 2 k=-0.4 n=3 delta=180 Warning: DUPLICATE DIHEDRAL ENTRY FOR NTL-CTL2-CTL2-OSL PREVIOUS VALUES MULTIPLICITY: 1 k=3.3 n=1 delta=180 INCREASING MULTIPLICITY TO: 2 k=-0.4 n=3 delta=180 Warning: DUPLICATE DIHEDRAL ENTRY FOR CTL3-CTL2-CTL2-CTL3 PREVIOUS VALUES MULTIPLICITY: 1 k=0.1 n=2 delta=180 INCREASING MULTIPLICITY TO: 2 k=0.15 n=4 delta=0 Warning: DUPLICATE DIHEDRAL ENTRY FOR CTL3-CTL2-CTL2-CTL3 PREVIOUS VALUES MULTIPLICITY: 2 k=0.1 n=2 delta=180 k=0.15 n=4 delta=0 INCREASING MULTIPLICITY TO: 3 k=0.1 n=6 delta=180 Warning: DUPLICATE DIHEDRAL ENTRY FOR CTL2-CTL2-CTL2-CTL3 PREVIOUS VALUES MULTIPLICITY: 1 k=0.1 n=2 delta=180 INCREASING MULTIPLICITY TO: 2 k=0.15 n=4 delta=0 Warning: DUPLICATE DIHEDRAL ENTRY FOR CTL2-CTL2-CTL2-CTL3 PREVIOUS VALUES MULTIPLICITY: 2 k=0.1 n=2 delta=180 k=0.15 n=4 delta=0 INCREASING MULTIPLICITY TO: 3 k=0.1 n=6 delta=180 Warning: DUPLICATE DIHEDRAL ENTRY FOR CTL2-CTL2-CTL2-CTL2 PREVIOUS VALUES MULTIPLICITY: 1 k=0.1 n=2 delta=180 INCREASING MULTIPLICITY TO: 2 k=0.15 n=4 delta=0 Warning: DUPLICATE DIHEDRAL ENTRY FOR CTL2-CTL2-CTL2-CTL2 PREVIOUS VALUES MULTIPLICITY: 2 k=0.1 n=2 delta=180 k=0.15 n=4 delta=0 INCREASING MULTIPLICITY TO: 3 k=0.1 n=6 delta=180 Warning: DUPLICATE DIHEDRAL ENTRY FOR X-CEL1-CEL1-X PREVIOUS VALUES MULTIPLICITY: 1 k=0.13 n=1 delta=180 INCREASING MULTIPLICITY TO: 2 k=24 n=2 delta=180 Warning: DUPLICATE DIHEDRAL ENTRY FOR HA-C-NH1-CT1 PREVIOUS VALUES MULTIPLICITY: 1 k=0 n=1 delta=0 INCREASING MULTIPLICITY TO: 2 k=0 n=2 delta=180 Info: SUMMARY OF PARAMETERS: Info: 179 BONDS Info: 443 ANGLES Info: 537 DIHEDRAL Info: 49 IMPROPER Info: 89 VDW Info: 0 VDW_PAIRS Info: **************************** Info: STRUCTURE SUMMARY: Info: 4409 ATOMS Info: 3788 BONDS Info: 6068 ANGLES Info: 6768 DIHEDRALS Info: 98 IMPROPERS Info: 0 EXCLUSIONS Info: 30 CONSTRAINTS Info: 120 FIXED ATOMS Info: 12867 DEGREES OF FREEDOM Info: 1675 HYDROGEN GROUPS Info: 60 HYDROGEN GROUPS WITH ALL ATOMS FIXED Info: TOTAL MASS = 26404.4 amu Info: TOTAL CHARGE = 2.74926e-06 e Info: ***************************** Info: Entering startup phase 0 with 8576 kB of memory in use. Info: Entering startup phase 1 with 8576 kB of memory in use. Info: Entering startup phase 2 with 8672 kB of memory in use. Info: Entering startup phase 3 with 8672 kB of memory in use. Info: PATCH GRID IS 2 (PERIODIC) BY 2 (PERIODIC) BY 3 (PERIODIC) Info: REMOVING COM VELOCITY 0 0 0 Info: Entering startup phase 4 with 8960 kB of memory in use. Info: PME using 8 (max of 8 and 8) processors for FFT and reciprocal sum. Info: Optimizing 4 FFT steps. 1... 2... 3... 4... Done. Info: Entering startup phase 5 with 8960 kB of memory in use. Info: Entering startup phase 6 with 8960 kB of memory in use. Info: Entering startup phase 7 with 8960 kB of memory in use. Info: COULOMB TABLE R-SQUARED SPACING: 0.0625 Info: COULOMB TABLE SIZE: 1605 POINTS Info: NONZERO IMPRECISION IN COULOMB TABLE: 0 1.77636e-15 Info: NONZERO IMPRECISION IN COULOMB TABLE: 0 2.64698e-23 Info: Entering startup phase 8 with 9120 kB of memory in use. Info: Finished startup with 9120 kB of memory in use. TCL: Minimizing for 0 steps ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 0 1149.2620 4371.7333 732.7811 25.9789 -5725.8341 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 49881.6000 99999999.9999 99999999.9999 TCL: Setting parameter langevinPiston to off TCL: Minimizing for 1000 steps ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 0 1149.2620 4371.7333 732.7811 25.9789 -5725.8341 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 49881.6000 99999999.9999 99999999.9999 INITIAL STEP: 1e-06 GRADIENT TOLERANCE: 3.4634e+09 ENERGY: 1 13369.8409 6761.7207 737.4885 26.0005 -5180.3500 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 49881.6000 99999999.9999 99999999.9999 ENERGY: 2 48805.2612 14547.8698 1452.1822 26.0220 -5035.0028 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 49881.6000 99999999.9999 99999999.9999 ENERGY: 3 180436.6019 37814.4325 1866.3563 26.0652 -4929.9777 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 49881.6000 99999999.9999 99999999.9999 BRACKET: 3e-06 2.58691e+08 -1.47282e+13 -1.16573e+12 -5.01045e+11 ENERGY: 4 89839.5582 22873.0302 1581.4826 26.0385 -4970.2748 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 49881.6000 99999999.9999 99999999.9999 BRACKET: 1.76393e-06 2.83709e+08 -1.47282e+13 -1.16573e+12 -3.33146e+11 ENERGY: 5 32686.6348 10998.8876 892.1709 26.0138 -5077.9477 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 49881.6000 99999999.9999 99999999.9999 BRACKET: 1e-06 2.12107e+08 -1.47282e+13 -3.05536e+12 -1.16573e+12 ENERGY: 6 24291.5818 9141.4749 796.3889 26.0087 -5110.2235 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 49881.6000 99999999.9999 99999999.9999 BRACKET: 6.18034e-07 4.2677e+07 -6.10175e+12 -3.05536e+12 -1.16573e+12 ENERGY: 7 38481.0579 12282.5861 1015.4903 26.0169 -5060.4931 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 49881.6000 99999999.9999 99999999.9999 BRACKET: 3.81966e-07 1.50108e+07 -3.05536e+12 -1.98611e+12 -1.16573e+12 ENERGY: 8 42287.9229 13122.6242 1138.7640 26.0189 -5050.4040 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 49881.6000 99999999.9999 99999999.9999 BRACKET: 2.36068e-07 8.8674e+06 -3.05536e+12 -1.98611e+12 -1.53487e+12 ENERGY: 9 36214.0768 11780.7811 959.4082 26.0157 -5066.9800 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 49881.6000 99999999.9999 99999999.9999 BRACKET: 1.45898e-07 1.83464e+06 -2.34479e+12 -1.98611e+12 -1.53487e+12 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 10 39914.9983 12599.4712 1057.2772 26.0177 -5056.5833 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 49881.6000 99999999.9999 99999999.9999 BRACKET: 9.01699e-08 1.38647e+06 -1.98611e+12 -1.79333e+12 -1.53487e+12 ENERGY: 11 40813.7007 12797.8069 1086.2446 26.0181 -5054.2018 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 49881.6000 99999999.9999 99999999.9999 BRACKET: 5.57281e-08 288227 -1.98611e+12 -1.79333e+12 -1.68745e+12 ENERGY: 12 39364.3305 12477.8373 1040.6058 26.0174 -5058.0679 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 49881.6000 99999999.9999 99999999.9999 BRACKET: 3.44419e-08 184146 -1.98611e+12 -1.86367e+12 -1.79333e+12 ENERGY: 13 39025.8218 12403.0293 1030.7487 26.0172 -5058.9911 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 49881.6000 99999999.9999 99999999.9999 BRACKET: 2.12862e-08 36225 -1.90914e+12 -1.86367e+12 -1.79333e+12 RESTARTING CONJUGATE GRADIENT ALGORITHM INITIAL STEP: 1e-06 GRADIENT TOLERANCE: 1.08879e+09 ENERGY: 14 46539.2759 13249.9275 1148.3118 26.0381 -5172.5001 2944032.8868 0.0000 0.0000 0.0000 2999823.9400 0.0000 16397756.6651 14391464.6227 49881.6000 16397756.6651 14391464.6227 ENERGY: 15 59339.6100 15174.5914 1232.3713 26.0590 -5196.6339 4008134.0015 0.0000 0.0000 0.0000 4078709.9991 0.0000 22306528.8675 20112809.8683 49881.6000 22306528.8675 20112809.8683 BRACKET: 2e-06 1.10308e+08 -1.08879e+13 -2.56852e+12 1.23956e+12 ENERGY: 16 50811.1010 13872.6289 1193.2800 26.0460 -5188.9203 2640253.3861 0.0000 0.0000 0.0000 2700967.5217 0.0000 14694550.3941 12701237.3309 49881.6000 14694550.3941 12701237.3309 BRACKET: 1e-06 1.37774e+06 -2.56852e+12 4.65843e+11 1.23956e+12 ENERGY: 17 53833.6314 14327.7878 1212.7903 26.0510 -5194.3079 2942163.8318 0.0000 0.0000 0.0000 3006369.7843 0.0000 16372328.5025 14266313.3244 49881.6000 16372328.5025 14266313.3244 BRACKET: 6.18034e-07 305402 -2.56852e+12 4.65843e+11 9.5333e+11 ENERGY: 18 49088.9178 13618.1655 1177.6886 26.0430 -5183.8639 2605225.9249 0.0000 0.0000 0.0000 2663952.8759 0.0000 14502766.7655 12555185.8261 49881.6000 14502766.7655 12555185.8261 BRACKET: 3.81966e-07 335871 -2.56852e+12 -1.66858e+11 4.65843e+11 ENERGY: 19 48080.4196 13471.1624 1166.9086 26.0411 -5180.0120 2662351.4650 0.0000 0.0000 0.0000 2719915.9848 0.0000 14823506.1851 12881089.3218 49881.6000 14823506.1851 12881089.3218 BRACKET: 2.36068e-07 55963.1 -8.73731e+11 -1.66858e+11 4.65843e+11 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 20 49733.5569 13712.9363 1183.9423 26.0442 -5185.9615 2602289.5085 0.0000 0.0000 0.0000 2661760.0268 0.0000 14485039.5090 12524815.2215 49881.6000 14485039.5090 12524815.2215 BRACKET: 1.45898e-07 39207.5 -1.66858e+11 1.1984e+11 4.65843e+11 ENERGY: 21 50140.1121 13773.0065 1187.6278 26.0449 -5187.1537 2610973.5466 0.0000 0.0000 0.0000 2670913.1842 0.0000 14532628.7660 12561243.1883 49881.6000 14532628.7660 12561243.1883 BRACKET: 9.01699e-08 9153.16 -1.66858e+11 1.1984e+11 2.6703e+11 ENERGY: 22 49485.4029 13676.3835 1181.5946 26.0437 -5185.1849 2600818.7058 0.0000 0.0000 0.0000 2660002.9456 0.0000 14477354.4897 12522846.0181 49881.6000 14477354.4897 12522846.0181 BRACKET: 5.57281e-08 3949.93 -1.66858e+11 1.79966e+10 1.1984e+11 ENERGY: 23 49333.2241 13654.0112 1180.1179 26.0434 -5184.6899 2601482.4025 0.0000 0.0000 0.0000 2660491.1092 0.0000 14481374.8426 12529875.4371 49881.6000 14481374.8426 12529875.4371 BRACKET: 3.44419e-08 1757.08 -4.95341e+10 1.79966e+10 1.1984e+11 ENERGY: 24 49579.9087 13690.2938 1182.4975 26.0439 -5185.4852 2601015.8069 0.0000 0.0000 0.0000 2660309.0656 0.0000 14478256.2316 12521682.5907 49881.6000 14478256.2316 12521682.5907 BRACKET: 2.12862e-08 488.164 -4.95341e+10 1.79966e+10 5.7947e+10 ENERGY: 25 49427.1685 13667.8183 1181.0328 26.0436 -5184.9972 2600927.2473 0.0000 0.0000 0.0000 2660044.3134 0.0000 14478081.7338 12524772.4615 49881.6000 14478081.7338 12524772.4615 BRACKET: 1.31556e-08 306.12 -7.36805e+09 1.79966e+10 5.7947e+10 RESTARTING CONJUGATE GRADIENT ALGORITHM INITIAL STEP: 5e-07 GRADIENT TOLERANCE: 5.0712e+08 ENERGY: 26 51689.9566 14049.6609 1161.3548 26.0539 -5163.3888 1182505.5777 0.0000 0.0000 0.0000 1244269.2151 0.0000 6560842.3693 5262296.4303 49881.6000 6560842.3693 5262296.4303 ENERGY: 27 54256.3565 14589.2385 1130.3628 26.0641 -5151.1661 958495.1412 0.0000 0.0000 0.0000 1023345.9971 0.0000 5304611.0885 4295244.3253 49881.6000 5304611.0885 4295244.3253 ENERGY: 28 60409.6373 16272.1321 1088.4451 26.0847 -5143.5684 1198056.6072 0.0000 0.0000 0.0000 1270709.3380 0.0000 6626866.7358 5956192.7964 49881.6000 6626866.7358 5956192.7964 BRACKET: 1.5e-06 247363 -9.18288e+11 -1.44585e+11 7.80125e+11 ENERGY: 29 55281.4854 14834.7761 1118.0147 26.0679 -5148.3344 943297.2665 0.0000 0.0000 0.0000 1009409.2762 0.0000 5217397.9172 4261968.2121 49881.6000 5217397.9172 4261968.2121 BRACKET: 1e-06 261300 -1.44585e+11 -9.98833e+09 7.80125e+11 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 30 55749.0898 14952.2463 1112.8647 26.0696 -5147.3202 944171.7577 0.0000 0.0000 0.0000 1010864.7078 0.0000 5221191.2264 4284875.9785 49881.6000 5221191.2264 4284875.9785 BRACKET: 2.66e-07 13936.7 -1.44585e+11 -9.98833e+09 4.56059e+10 ENERGY: 31 55364.7247 14855.4415 1117.0709 26.0682 -5148.1422 943121.3327 0.0000 0.0000 0.0000 1009336.4958 0.0000 5216222.3874 4264385.1002 49881.6000 5216222.3874 4264385.1002 BRACKET: 8.15556e-08 1528.21 -9.98833e+09 3.43704e+07 4.56059e+10 NEW SEARCH DIRECTION INITIAL STEP: 5e-07 GRADIENT TOLERANCE: 5.94509e+07 ENERGY: 32 57021.6141 15123.6736 1203.6614 26.0779 -5150.2466 747457.6357 0.0000 0.0000 0.0000 815682.4161 0.0000 4121512.8394 3372843.7469 49881.6000 4121512.8394 3372843.7469 ENERGY: 33 58740.0413 15413.3271 1309.2677 26.0876 -5151.2100 629517.7394 0.0000 0.0000 0.0000 699855.2531 0.0000 3460263.5366 2845741.6955 49881.6000 3460263.5366 2845741.6955 ENERGY: 34 62358.7214 16059.6325 1569.4996 26.1071 -5150.2494 495070.7050 0.0000 0.0000 0.0000 569934.4161 0.0000 2703507.8118 2259120.0584 49881.6000 2703507.8118 2259120.0584 ENERGY: 35 70306.9766 17641.0210 2126.7429 26.1461 -5139.4957 371451.2620 0.0000 0.0000 0.0000 456412.6528 0.0000 2000011.1236 1730219.0769 49881.6000 2000011.1236 1730219.0769 ENERGY: 36 89041.1166 21495.5479 2503.3715 26.2245 -5095.0665 292902.2812 0.0000 0.0000 0.0000 400873.4752 0.0000 1530862.5786 1392637.8416 49881.6000 1530862.5786 1392637.8416 ENERGY: 37 140705.2820 28577.9249 2161.4843 26.3827 -4924.2579 74531472.8677 0.0000 0.0000 0.0000 74698019.6839 0.0000 99999999.9999 99999999.9999 49881.6000 99999999.9999 99999999.9999 BRACKET: 1.03215e-05 7.42971e+07 -3.93468e+10 -2.9996e+07 6.19155e+11 ENERGY: 38 93271.3535 22162.9460 2491.4961 26.2402 -5083.4979 289759.0398 0.0000 0.0000 0.0000 402627.5776 0.0000 1506483.9811 1381761.7831 49881.6000 1506483.9811 1381761.7831 BRACKET: 4.12859e-06 55539.2 -3.93468e+10 -2.9996e+07 5.15555e+09 ENERGY: 39 89456.3851 21563.5931 2502.4496 26.2260 -5093.9459 292434.4118 0.0000 0.0000 0.0000 400889.1198 0.0000 1527578.6074 1390794.9115 49881.6000 1527578.6074 1390794.9115 BRACKET: 3.5093e-06 55539.2 -3.93468e+10 -2.9996e+07 4.84587e+08 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 40 89082.5672 21502.3729 2503.2796 26.2246 -5094.9548 292853.9564 0.0000 0.0000 0.0000 400873.4460 0.0000 1530525.7066 1392446.1412 49881.6000 1530525.7066 1392446.1412 BRACKET: 6.88098e-08 15.6738 -2.9996e+07 2.14996e+07 4.84587e+08 NEW SEARCH DIRECTION INITIAL STEP: 4e-06 GRADIENT TOLERANCE: 2.15683e+06 ENERGY: 41 90188.7607 21658.4159 2495.2931 26.2966 -5090.0735 233864.7293 0.0000 0.0000 0.0000 343143.4221 0.0000 1198895.3710 1205298.9896 49881.6000 1198895.3710 1205298.9896 ENERGY: 42 91406.3437 21840.5560 2456.9149 26.3690 -5085.3433 201899.8452 0.0000 0.0000 0.0000 312544.6854 0.0000 1018026.2863 1079090.5775 49881.6000 1018026.2863 1079090.5775 ENERGY: 43 94176.6179 22259.5405 2316.8181 26.5151 -5076.3002 169858.4472 0.0000 0.0000 0.0000 283561.6387 0.0000 834041.7438 944936.6199 49881.6000 834041.7438 944936.6199 ENERGY: 44 101088.7675 23303.2963 2005.5609 26.8126 -5059.8467 174657.1985 0.0000 0.0000 0.0000 296021.7892 0.0000 849089.4031 1126744.9022 49881.6000 849089.4031 1126744.9022 BRACKET: 2.27481e-05 28983 -6.07855e+09 -2.10265e+09 4.55485e+09 ENERGY: 45 96447.7262 22592.6528 2192.1015 26.6213 -5070.1290 161195.9681 0.0000 0.0000 0.0000 277384.9408 0.0000 781728.3306 928710.0309 49881.6000 781728.3306 928710.0309 BRACKET: 1.51654e-05 18636.8 -2.10265e+09 -1.71727e+08 4.55485e+09 ENERGY: 46 96877.1956 22655.9514 2170.5718 26.6403 -5069.0605 160728.6771 0.0000 0.0000 0.0000 277389.9757 0.0000 778386.2108 933434.2664 49881.6000 778386.2108 933434.2664 BRACKET: 6.42356e-06 6176.7 -2.10265e+09 -1.71727e+08 1.84036e+08 ENERGY: 47 96655.2223 22623.1919 2181.5955 26.6305 -5069.6098 160927.2125 0.0000 0.0000 0.0000 277344.2429 0.0000 779873.1617 930684.7351 49881.6000 779873.1617 930684.7351 BRACKET: 9.71319e-07 45.7328 -1.71727e+08 -509076 1.84036e+08 NEW SEARCH DIRECTION INITIAL STEP: 8e-06 GRADIENT TOLERANCE: 422117 ENERGY: 48 96918.1824 22660.2229 2148.2445 26.7369 -5062.1282 139448.1138 0.0000 0.0000 0.0000 256139.3724 0.0000 659607.9738 782647.4813 49881.6000 659607.9738 782647.4813 ENERGY: 49 97247.3884 22732.2547 2110.8519 26.8444 -5054.8982 125670.2144 0.0000 0.0000 0.0000 242732.6555 0.0000 582248.9278 693470.4775 49881.6000 582248.9278 693470.4775 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 50 98083.1921 22988.7280 2023.0307 27.0622 -5040.9746 111589.1852 0.0000 0.0000 0.0000 229670.2237 0.0000 502501.6680 609437.9432 49881.6000 502501.6680 609437.9432 ENERGY: 51 100340.1816 23945.8028 1809.9766 27.5099 -5014.1044 130912.2773 0.0000 0.0000 0.0000 252021.6438 0.0000 606937.7307 768553.6178 49881.6000 606937.7307 768553.6178 BRACKET: 3.80064e-05 22351.4 -1.6761e+09 -4.57593e+08 2.72295e+09 ENERGY: 52 98417.1933 23112.0458 1989.0844 27.1376 -5036.3306 109991.3433 0.0000 0.0000 0.0000 228500.4737 0.0000 493111.2205 602106.4436 49881.6000 493111.2205 602106.4436 BRACKET: 2.53376e-05 23521.2 -4.57593e+08 -8.01698e+07 2.72295e+09 ENERGY: 53 98587.5249 23178.5446 1971.9400 27.1743 -5034.0891 109801.8990 0.0000 0.0000 0.0000 228532.9936 0.0000 491809.3753 602458.7937 49881.6000 491809.3753 602458.7937 BRACKET: 6.42814e-06 1169.75 -4.57593e+08 -8.01698e+07 1.12603e+08 ENERGY: 54 98487.9429 23139.3897 1981.9493 27.1529 -5035.3900 109863.8324 0.0000 0.0000 0.0000 228464.8772 0.0000 492298.3036 601930.4430 49881.6000 492298.3036 601930.4430 BRACKET: 2.10105e-06 68.1164 -8.01698e+07 -449453 1.12603e+08 ENERGY: 55 98497.8223 23143.2398 1980.9546 27.1551 -5035.2601 109851.5915 0.0000 0.0000 0.0000 228465.5031 0.0000 492215.8087 601942.5176 49881.6000 492215.8087 601942.5176 BRACKET: 1.00258e-06 35.5965 -8.01698e+07 -449453 1.07151e+07 ENERGY: 56 98488.9300 23139.7741 1981.8499 27.1532 -5035.3771 109862.5484 0.0000 0.0000 0.0000 228464.8785 0.0000 492289.7215 601931.2479 49881.6000 492289.7215 601931.2479 BRACKET: 8.92733e-07 35.5965 -8.01698e+07 -449453 665681 ENERGY: 57 98488.3426 23139.5454 1981.9091 27.1530 -5035.3848 109863.3108 0.0000 0.0000 0.0000 228464.8761 0.0000 492294.8193 601930.7581 49881.6000 492294.8193 601930.7581 BRACKET: 1.22052e-08 0.00242381 -449453 2095.26 665681 NEW SEARCH DIRECTION INITIAL STEP: 1.6e-05 GRADIENT TOLERANCE: 212586 ENERGY: 58 97652.3573 22923.9308 1926.5326 27.3010 -5024.8744 94551.4932 0.0000 0.0000 0.0000 212056.7404 0.0000 408412.3607 499990.6516 49881.6000 408412.3607 499990.6516 ENERGY: 59 96926.2484 22736.6448 1870.7164 27.4511 -5014.7328 84860.5057 0.0000 0.0000 0.0000 201406.8337 0.0000 355733.3691 434132.3842 49881.6000 355733.3691 434132.3842 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 60 95792.0261 22453.2304 1763.8433 27.7574 -4995.1610 73806.3126 0.0000 0.0000 0.0000 188848.0088 0.0000 296356.7804 338190.2331 49881.6000 296356.7804 338190.2331 ENERGY: 61 94730.0309 22311.2096 1618.6657 28.3942 -4957.2286 79581.1026 0.0000 0.0000 0.0000 193312.1745 0.0000 331159.7635 112567.6266 49881.6000 331159.7635 112567.6266 BRACKET: 5.93831e-05 12558.8 -8.90547e+08 -4.09185e+08 8.33473e+08 ENERGY: 62 95188.9063 22324.3018 1692.2776 28.0033 -4980.2052 70933.4904 0.0000 0.0000 0.0000 185186.7742 0.0000 281665.6322 267583.2161 49881.6000 281665.6322 267583.2161 BRACKET: 3.95888e-05 8125.4 -4.09185e+08 -5.13076e+07 8.33473e+08 ENERGY: 63 95117.2721 22312.2864 1682.6550 28.0419 -4977.9020 70977.3044 0.0000 0.0000 0.0000 185139.6577 0.0000 282080.2683 255654.3175 49881.6000 282080.2683 255654.3175 BRACKET: 2.40708e-05 8172.52 -5.13076e+07 1.27246e+07 8.33473e+08 ENERGY: 64 95130.9229 22314.4764 1684.5146 28.0343 -4978.3559 70957.0921 0.0000 0.0000 0.0000 185136.6844 0.0000 281934.7659 258039.5044 49881.6000 281934.7659 258039.5044 BRACKET: 2.40708e-06 50.0898 -5.13076e+07 -160720 1.27246e+07 NEW SEARCH DIRECTION INITIAL STEP: 3.2e-05 GRADIENT TOLERANCE: 84920.1 ENERGY: 65 93142.5410 21932.5972 1633.4806 28.0487 -4983.5851 59965.2962 0.0000 0.0000 0.0000 171718.3786 0.0000 223226.6581 279929.8345 49881.6000 223226.6581 279929.8345 ENERGY: 66 91434.9965 21621.2782 1579.9509 28.0622 -4988.6495 54145.2469 0.0000 0.0000 0.0000 163820.8853 0.0000 193010.1451 284655.2895 49881.6000 193010.1451 284655.2895 ENERGY: 67 88861.5627 21215.4073 1465.9802 28.0861 -4998.5598 52196.5186 0.0000 0.0000 0.0000 158768.9951 0.0000 185518.0691 305515.5964 49881.6000 185518.0691 305515.5964 ENERGY: 68 87082.3776 21301.5532 1227.7477 28.1168 -5019.2807 122797.5313 0.0000 0.0000 0.0000 227418.0459 0.0000 581538.5278 933307.8325 49881.6000 581538.5278 933307.8325 BRACKET: 0.000122903 68649.1 -2.87455e+08 4.52529e+07 2.5369e+09 ENERGY: 69 89141.7780 21252.9323 1481.7660 28.0832 -4997.2348 51748.7162 0.0000 0.0000 0.0000 158656.0408 0.0000 182654.7971 299657.7092 49881.6000 182654.7971 299657.7092 BRACKET: 4.09676e-05 5164.84 -2.87455e+08 -3.5967e+06 4.52529e+07 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 70 89112.8463 21248.9418 1480.1935 28.0835 -4997.3667 51782.6661 0.0000 0.0000 0.0000 158655.3644 0.0000 182881.9522 300180.5087 49881.6000 182881.9522 300180.5087 BRACKET: 5.49902e-06 113.631 -3.5967e+06 1.13912e+06 4.52529e+07 ENERGY: 71 89119.7832 21249.8963 1480.5716 28.0834 -4997.3352 51774.2896 0.0000 0.0000 0.0000 158655.2890 0.0000 182826.1687 300053.6137 49881.6000 182826.1687 300053.6137 BRACKET: 5.49902e-07 0.751863 -3.5967e+06 -2137.64 1.13912e+06 NEW SEARCH DIRECTION INITIAL STEP: 6.4e-05 GRADIENT TOLERANCE: 34554.8 ENERGY: 72 82754.4887 20548.2881 1422.0055 27.5400 -5002.0129 46804.6726 0.0000 0.0000 0.0000 146554.9821 0.0000 163996.6052 260649.7718 49881.6000 163996.6052 260649.7718 ENERGY: 73 76950.2278 19946.6138 1362.7198 26.9899 -5006.3987 44371.2182 0.0000 0.0000 0.0000 137651.3708 0.0000 158526.8114 234764.5179 49881.6000 158526.8114 234764.5179 ENERGY: 74 66994.5520 19062.6373 1249.1188 25.8702 -5013.8074 46941.2252 0.0000 0.0000 0.0000 129259.5961 0.0000 186714.0414 191547.4886 49881.6000 186714.0414 191547.4886 ENERGY: 75 53399.2865 18646.0138 1060.9698 23.5613 -5020.4441 163095.2121 0.0000 0.0000 0.0000 231204.5995 0.0000 853031.6137 -196878.9491 49881.6000 853031.6137 -196878.9491 BRACKET: 0.000243744 101945 -1.83703e+08 -5.02577e+06 1.98959e+09 ENERGY: 76 65262.7750 18939.2484 1227.9596 25.6433 -5015.0139 49174.9599 0.0000 0.0000 0.0000 129615.5722 0.0000 201570.4136 180135.1272 49881.6000 201570.4136 180135.1272 BRACKET: 9.74975e-05 8391.77 -1.83703e+08 -5.02577e+06 5.07089e+07 ENERGY: 77 66817.5355 19049.4819 1246.9755 25.8476 -5013.9331 47129.6427 0.0000 0.0000 0.0000 129255.5500 0.0000 188010.2558 190495.6455 49881.6000 188010.2558 190495.6455 BRACKET: 1.62496e-05 360.022 -5.02577e+06 62874.3 5.07089e+07 ENERGY: 78 66835.1986 19050.7893 1247.1896 25.8498 -5013.9207 47110.4748 0.0000 0.0000 0.0000 129255.5814 0.0000 187878.8699 190601.6145 49881.6000 187878.8699 190601.6145 BRACKET: 1.47871e-05 360.022 -450402 62874.3 5.07089e+07 ENERGY: 79 66819.7008 19049.6421 1247.0018 25.8478 -5013.9316 47127.2885 0.0000 0.0000 0.0000 129255.5493 0.0000 187994.1246 190508.6485 49881.6000 187994.1246 190508.6485 BRACKET: 1.62496e-07 0.0320673 -450402 -114.581 62874.3 NEW SEARCH DIRECTION INITIAL STEP: 0.000128 GRADIENT TOLERANCE: 40227 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 80 59608.6671 18526.9168 1222.6407 23.9647 -5049.5076 42129.1421 0.0000 0.0000 0.0000 116461.8238 0.0000 169235.7075 211517.4672 49881.6000 169235.7075 211517.4672 ENERGY: 81 54199.7904 18401.2684 1203.2752 22.1184 -5081.0152 45259.5239 0.0000 0.0000 0.0000 114004.9611 0.0000 193217.9611 213059.0919 49881.6000 193217.9611 213059.0919 ENERGY: 82 48697.0515 19349.5589 1182.1560 18.5690 -5131.3692 72129.9300 0.0000 0.0000 0.0000 136245.8962 0.0000 348182.6765 227448.2790 49881.6000 348182.6765 227448.2790 BRACKET: 0.00016727 22240.9 -1.17224e+08 2.70645e+07 4.08702e+08 ENERGY: 83 55090.7120 18394.2325 1206.5535 22.4664 -5075.3369 44224.4631 0.0000 0.0000 0.0000 113863.0907 0.0000 186407.0265 212466.5227 49881.6000 186407.0265 212466.5227 BRACKET: 5.57565e-05 2598.73 -1.17224e+08 -195885 2.70645e+07 ENERGY: 84 54998.7094 18394.2810 1206.2169 22.4316 -5075.9113 44318.5847 0.0000 0.0000 0.0000 113864.3123 0.0000 187040.0884 212515.5107 49881.6000 187040.0884 212515.5107 BRACKET: 4.62096e-05 2598.73 -1.17224e+08 -195885 2.49995e+06 ENERGY: 85 55081.4826 18394.2308 1206.5198 22.4629 -5075.3943 44233.7825 0.0000 0.0000 0.0000 113863.0844 0.0000 186469.8592 212471.3241 49881.6000 186469.8592 212471.3241 BRACKET: 1.06077e-06 1.2279 -195885 73450.1 2.49995e+06 ENERGY: 86 55084.0221 18394.2312 1206.5291 22.4639 -5075.3786 44231.2156 0.0000 0.0000 0.0000 113863.0832 0.0000 186452.5553 212469.9996 49881.6000 186452.5553 212469.9996 BRACKET: 1.06077e-07 0.0075503 -195885 -680.456 73450.1 NEW SEARCH DIRECTION INITIAL STEP: 0.000128 GRADIENT TOLERANCE: 29808.4 ENERGY: 87 51531.4482 18648.7220 1285.9392 20.1205 -5110.5449 34523.8239 0.0000 0.0000 0.0000 100899.5089 0.0000 135555.0168 186489.1291 49881.6000 135555.0168 186489.1291 ENERGY: 88 49237.6528 19171.4980 1388.6000 17.9263 -5142.3557 30431.7838 0.0000 0.0000 0.0000 95105.1052 0.0000 114131.2263 179286.6738 49881.6000 114131.2263 179286.6738 ENERGY: 89 48429.4258 20957.2035 1627.7513 14.0090 -5196.4055 36870.0851 0.0000 0.0000 0.0000 102702.0692 0.0000 147252.3086 258354.4884 49881.6000 147252.3086 258354.4884 BRACKET: 0.000177847 7596.96 -1.51527e+08 -4.68449e+07 2.03118e+08 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 90 48647.3021 19469.1524 1437.0566 17.0459 -5154.8092 30041.4470 0.0000 0.0000 0.0000 94457.1948 0.0000 111986.7033 182834.3485 49881.6000 111986.7033 182834.3485 BRACKET: 0.000118565 8244.87 -4.68449e+07 -4.72548e+06 2.03118e+08 ENERGY: 91 48484.4310 19591.6510 1455.6883 16.7242 -5159.3140 30099.3161 0.0000 0.0000 0.0000 94488.4966 0.0000 112236.3260 185415.1989 49881.6000 112236.3260 185415.1989 BRACKET: 3.43896e-05 647.91 -4.68449e+07 -4.72548e+06 1.14865e+07 ENERGY: 92 48596.3836 19504.3780 1442.4847 16.9513 -5156.1362 30046.6293 0.0000 0.0000 0.0000 94450.6907 0.0000 111999.0024 183512.7740 49881.6000 111999.0024 183512.7740 BRACKET: 9.35277e-06 37.8059 -4.72548e+06 -21207.3 1.14865e+07 NEW SEARCH DIRECTION INITIAL STEP: 0.000128 GRADIENT TOLERANCE: 13387.7 ENERGY: 93 43860.7777 19386.0396 1497.3439 15.2222 -5171.6649 26566.0272 0.0000 0.0000 0.0000 86153.7457 0.0000 98360.8503 162737.6805 49881.6000 98360.8503 162737.6805 ENERGY: 94 39791.2290 19390.5336 1556.0194 13.6466 -5186.3924 24259.4629 0.0000 0.0000 0.0000 79824.4990 0.0000 90297.5317 148837.2469 49881.6000 90297.5317 148837.2469 ENERGY: 95 33652.7274 19766.3690 1677.0731 10.9409 -5213.6248 22488.5244 0.0000 0.0000 0.0000 72382.0100 0.0000 87092.2156 137880.0143 49881.6000 87092.2156 137880.0143 ENERGY: 96 29343.7284 21927.6806 1891.7564 7.1961 -5260.5742 39562.3078 0.0000 0.0000 0.0000 87472.0950 0.0000 183994.9305 247495.7848 49881.6000 183994.9305 247495.7848 BRACKET: 0.000421092 15090.1 -7.73855e+07 -2.81956e+07 2.00619e+08 ENERGY: 97 32156.7631 20006.9804 1717.8828 10.1429 -5222.3634 22804.7759 0.0000 0.0000 0.0000 71474.1816 0.0000 90248.1313 139626.3280 49881.6000 90248.1313 139626.3280 BRACKET: 0.000280728 15997.9 -2.81956e+07 -8.97855e+06 2.00619e+08 ENERGY: 98 31548.9591 20142.7055 1737.1167 9.7823 -5226.4617 23171.9416 0.0000 0.0000 0.0000 71384.0435 0.0000 92801.4813 141768.3327 49881.6000 92801.4813 141768.3327 Load balancing step 0 starting at 59.336459 in 0 Info: Load balance cycle 0 using Alg7 Info: Balancing from 0 = 1.02 to 18=1.2 dCurOverload=1.19999 max=19.6162 avg=16.347 Info: Refinement at overLoad=1.02 Info: min = 15.9184 processor 1 Info: max = 16.4978 processor 2 Info: total = 130.776 average = 16.347 Alg7 finish time: 0.006625. BRACKET: 0.000232434 16088.1 -8.97855e+06 1.37111e+06 2.00619e+08 ENERGY: 99 31624.2057 20124.2497 1734.6223 9.8286 -5225.9307 23115.0404 0.0000 0.0000 0.0000 71382.0160 0.0000 92424.1522 141433.8174 49881.6000 92424.1522 141433.8174 BRACKET: 2.32434e-05 92.1657 -8.97855e+06 -32929.7 1.37111e+06 Info: Initial time: 8 CPUs 0.415424 s/step 4.80815 days/ns 10528 kB memory TIMING: 100 CPU: 42.3639, 0.415749/step Wall: 42.3639, 0.415749/step, 0.103937 hours remaining, 10528 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 100 31616.6252 20126.0855 1734.8719 9.8239 -5225.9838 23120.6046 0.0000 0.0000 0.0000 71382.0273 0.0000 92461.2649 141466.4955 49881.6000 92461.2649 141466.4955 BRACKET: 2.05113e-05 92.1657 -8.97855e+06 -32929.7 106712 OPENING COORDINATE DCD FILE WRITING COORDINATES TO DCD FILE AT STEP 100 ENERGY: 101 31622.4271 20124.6800 1734.6808 9.8275 -5225.9432 23116.3426 0.0000 0.0000 0.0000 71382.0148 0.0000 92432.8421 141441.4644 49881.6000 92432.8421 141441.4644 BRACKET: 3.03568e-07 0.0125126 -32929.7 -200.478 106712 NEW SEARCH DIRECTION INITIAL STEP: 0.000256 GRADIENT TOLERANCE: 15305.7 ENERGY: 102 25174.1929 19979.6164 1746.1197 8.0646 -5256.8711 19552.7165 0.0000 0.0000 0.0000 61203.8389 0.0000 80061.8404 126800.1353 49881.6000 80061.8404 126800.1353 ENERGY: 103 21546.1763 20324.9398 1761.8692 6.7544 -5284.5464 23436.5724 0.0000 0.0000 0.0000 61791.7656 0.0000 105443.2282 172618.0120 49881.6000 105443.2282 172618.0120 BRACKET: 0.000207934 10178.2 -1.53057e+08 -5.08709e+07 8.35376e+07 ENERGY: 104 23194.4820 20074.3013 1752.6513 7.4206 -5269.6935 20079.6035 0.0000 0.0000 0.0000 59838.7652 0.0000 85139.9962 135840.0750 49881.6000 85139.9962 135840.0750 BRACKET: 0.000103967 1953 -5.08709e+07 -5.46755e+06 8.35376e+07 ENERGY: 105 22991.5538 20092.6873 1753.5100 7.3480 -5271.2183 20252.4132 0.0000 0.0000 0.0000 59826.2941 0.0000 86312.8691 137916.3234 49881.6000 86312.8691 137916.3234 BRACKET: 5.71841e-05 1965.47 -5.46755e+06 1.16203e+06 8.35376e+07 ENERGY: 106 23026.2144 20089.3852 1753.3598 7.3606 -5270.9536 20220.3589 0.0000 0.0000 0.0000 59825.7251 0.0000 86098.5774 137536.4959 49881.6000 86098.5774 137536.4959 BRACKET: 5.71841e-06 13.04 -5.46755e+06 -14764.9 1.16203e+06 NEW SEARCH DIRECTION INITIAL STEP: 0.000128 GRADIENT TOLERANCE: 11137 ENERGY: 107 20013.4612 20011.8080 1721.9680 6.8787 -5281.5662 18088.3933 0.0000 0.0000 0.0000 54560.9431 0.0000 78945.7813 119045.1341 49881.6000 78945.7813 119045.1341 ENERGY: 108 17588.9191 20043.4117 1694.1203 6.4594 -5291.7137 16777.9361 0.0000 0.0000 0.0000 50819.1328 0.0000 75552.1610 108894.8929 49881.6000 75552.1610 108894.8929 ENERGY: 109 14466.3725 20432.4761 1650.3568 5.8064 -5310.7901 15436.8846 0.0000 0.0000 0.0000 46681.1063 0.0000 73439.7109 98809.2366 49881.6000 73439.7109 98809.2366 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 110 14784.1905 22465.8879 1612.8848 5.2248 -5343.9207 17248.5821 0.0000 0.0000 0.0000 50772.8494 0.0000 84598.0644 103178.5917 49881.6000 84598.0644 103178.5917 BRACKET: 0.0003367 4138.03 -5.56834e+07 -1.90091e+07 6.19194e+07 ENERGY: 111 13737.7106 20796.3527 1634.5273 5.5672 -5319.9250 15247.5019 0.0000 0.0000 0.0000 46101.7347 0.0000 73866.2365 96576.3752 49881.6000 73866.2365 96576.3752 BRACKET: 0.000224467 4671.11 -1.90091e+07 -1.15939e+06 6.19194e+07 ENERGY: 112 13632.6446 20923.1781 1630.7447 5.5093 -5322.5107 15257.1487 0.0000 0.0000 0.0000 46126.7147 0.0000 74194.0698 96256.5899 49881.6000 74194.0698 96256.5899 BRACKET: 7.401e-05 579.372 -1.90091e+07 -1.15939e+06 4.16196e+06 ENERGY: 113 13710.6492 20823.2687 1633.6690 5.5541 -5320.4930 15246.9614 0.0000 0.0000 0.0000 46099.6094 0.0000 73929.1789 96493.1352 49881.6000 73929.1789 96493.1352 BRACKET: 1.67174e-05 27.1052 -1.15939e+06 -3911.33 4.16196e+06 NEW SEARCH DIRECTION INITIAL STEP: 0.000256 GRADIENT TOLERANCE: 5023.05 ENERGY: 114 11031.8871 20542.6636 1574.7774 5.3622 -5334.8863 12887.2553 0.0000 0.0000 0.0000 40707.0593 0.0000 66816.4222 82708.9131 49881.6000 66816.4222 82708.9131 ENERGY: 115 9181.0511 20436.2931 1520.0853 5.2067 -5348.2376 11802.0184 0.0000 0.0000 0.0000 37596.4170 0.0000 65504.2910 75969.1489 49881.6000 65504.2910 75969.1489 ENERGY: 116 7798.1883 20746.0080 1439.8107 5.0079 -5372.1267 12978.3159 0.0000 0.0000 0.0000 37595.2041 0.0000 77674.8937 78267.0786 49881.6000 77674.8937 78267.0786 ENERGY: 117 12868.1614 23331.3394 1533.3030 5.0849 -5410.6309 60303.9739 0.0000 0.0000 0.0000 92631.2316 0.0000 337992.8232 264422.5699 49881.6000 337992.8232 264422.5699 BRACKET: 0.000810381 55036 -1.55607e+07 1.7628e+07 2.55549e+08 ENERGY: 118 8117.7671 20504.9549 1473.3435 5.0883 -5360.6372 11755.1661 0.0000 0.0000 0.0000 36495.6826 0.0000 68687.8829 74279.4365 49881.6000 68687.8829 74279.4365 BRACKET: 0.000270127 1100.73 -1.55607e+07 -507987 1.7628e+07 ENERGY: 119 8053.1471 20521.3695 1469.3012 5.0785 -5361.8253 11812.6157 0.0000 0.0000 0.0000 36499.6868 0.0000 69281.9701 74393.4158 49881.6000 69281.9701 74393.4158 BRACKET: 0.000148601 1100.73 -1.55607e+07 -507987 1.10622e+06 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 120 8096.5654 20509.9509 1472.0529 5.0852 -5361.0136 11771.9543 0.0000 0.0000 0.0000 36494.5950 0.0000 68869.2928 74309.4064 49881.6000 68869.2928 74309.4064 BRACKET: 1.35029e-05 5.0918 -507987 -1756.47 1.10622e+06 NEW SEARCH DIRECTION INITIAL STEP: 0.000512 GRADIENT TOLERANCE: 5309.97 ENERGY: 121 6245.6622 19617.2740 1420.0818 4.9099 -5414.9010 8874.4478 0.0000 0.0000 0.0000 30747.4746 0.0000 58482.9516 62230.1512 49881.6000 58482.9516 62230.1512 ENERGY: 122 6886.8740 19480.3530 1422.0254 4.8447 -5464.3731 8612.2149 0.0000 0.0000 0.0000 30941.9390 0.0000 57929.4174 64384.9141 49881.6000 57929.4174 64384.9141 BRACKET: 0.0004195 5747.12 -5.30997e+07 -1.0755e+07 1.28096e+07 ENERGY: 123 6257.0285 19458.7563 1412.3307 4.8666 -5438.1975 8539.9615 0.0000 0.0000 0.0000 30234.7461 0.0000 57630.5848 61485.5780 49881.6000 57630.5848 61485.5780 BRACKET: 0.00020975 707.193 -1.0755e+07 -20296.8 1.28096e+07 ENERGY: 124 6291.1981 19450.7989 1412.3223 4.8630 -5440.8703 8523.1362 0.0000 0.0000 0.0000 30241.4483 0.0000 57588.5165 61554.5417 49881.6000 57588.5165 61554.5417 BRACKET: 0.000107872 512.728 -1.0755e+07 -20296.8 1.2049e+06 ENERGY: 125 6260.1449 19457.8597 1412.3208 4.8662 -5438.4650 8538.0662 0.0000 0.0000 0.0000 30234.7927 0.0000 57625.8224 61490.7904 49881.6000 57625.8224 61490.7904 BRACKET: 9.76838e-05 512.728 -1.0755e+07 -20296.8 102136 ENERGY: 126 6257.5385 19458.6067 1412.3290 4.8666 -5438.2418 8539.6453 0.0000 0.0000 0.0000 30234.7442 0.0000 57629.7895 61486.4129 49881.6000 57629.7895 61486.4129 BRACKET: 1.13198e-06 0.0485106 -20296.8 -79.9559 102136 NEW SEARCH DIRECTION INITIAL STEP: 0.000256 GRADIENT TOLERANCE: 1669.76 ENERGY: 127 5198.7016 18688.9904 1417.4316 4.8388 -5471.0497 8143.3853 0.0000 0.0000 0.0000 27982.2979 0.0000 57946.2072 60698.9777 49881.6000 57946.2072 60698.9777 ENERGY: 128 4443.2264 18045.4482 1439.2865 4.8665 -5503.4982 7864.0459 0.0000 0.0000 0.0000 26293.3754 0.0000 58308.6974 60594.6454 49881.6000 58308.6974 60594.6454 ENERGY: 129 3826.9796 17129.3967 1538.8952 5.0911 -5567.3138 7646.8757 0.0000 0.0000 0.0000 24579.9244 0.0000 59125.6632 62687.8290 49881.6000 59125.6632 62687.8290 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 130 5944.3346 16764.3115 1916.9165 6.2368 -5690.6380 8887.4790 0.0000 0.0000 0.0000 27828.6402 0.0000 62955.6574 81650.0946 49881.6000 62955.6574 81650.0946 BRACKET: 0.000911798 3248.72 -9.27744e+06 -2.00957e+06 1.29359e+07 ENERGY: 131 3860.9790 16964.0796 1578.9837 5.1922 -5584.5011 7670.5543 0.0000 0.0000 0.0000 24495.2877 0.0000 59393.6939 63899.1120 49881.6000 59393.6939 63899.1120 BRACKET: 0.000607865 3333.35 -2.00957e+06 -27909.5 1.29359e+07 ENERGY: 132 3926.0069 16878.3343 1606.8991 5.2651 -5595.3038 7705.5415 0.0000 0.0000 0.0000 24526.7431 0.0000 59582.7870 64835.0781 49881.6000 59582.7870 64835.0781 BRACKET: 0.000135534 84.6367 -2.00957e+06 -27909.5 1.22712e+06 ENERGY: 133 3865.9746 16954.8528 1581.6883 5.1992 -5585.5833 7673.3387 0.0000 0.0000 0.0000 24495.4703 0.0000 59411.8206 63986.5086 49881.6000 59411.8206 63986.5086 BRACKET: 8.83009e-05 84.6367 -2.00957e+06 -27909.5 97463.2 ENERGY: 134 3862.0616 16962.0139 1579.5838 5.1938 -5584.7420 7671.1603 0.0000 0.0000 0.0000 24495.2714 0.0000 59397.7138 63918.4437 49881.6000 59397.7138 63918.4437 BRACKET: 5.24812e-06 0.198909 -27909.5 -13.4248 97463.2 NEW SEARCH DIRECTION INITIAL STEP: 0.000512 GRADIENT TOLERANCE: 1128.93 ENERGY: 135 3236.9112 15944.4137 1550.8926 5.6651 -5640.5513 7063.7606 0.0000 0.0000 0.0000 22161.0919 0.0000 58140.2788 58805.5589 49881.6000 58140.2788 58805.5589 ENERGY: 136 3099.2880 15181.3095 1523.3377 6.3549 -5695.3278 6770.9167 0.0000 0.0000 0.0000 20885.8791 0.0000 57464.4249 56806.6115 49881.6000 57464.4249 56806.6115 ENERGY: 137 4256.9281 14439.7968 1478.1933 8.4028 -5801.9513 6723.2337 0.0000 0.0000 0.0000 21104.6033 0.0000 55598.7444 56579.4925 49881.6000 55598.7444 56579.4925 BRACKET: 0.000783261 1275.21 -6.79072e+06 -3.04802e+06 3.83301e+06 ENERGY: 138 3375.4176 14725.0758 1501.3975 7.1445 -5742.6664 6673.9004 0.0000 0.0000 0.0000 20540.2693 0.0000 56796.4532 56250.7281 49881.6000 56796.4532 56250.7281 BRACKET: 0.000522174 564.334 -3.04802e+06 17342.7 3.83301e+06 ENERGY: 139 3331.2468 14761.5587 1503.4619 7.0577 -5737.9656 6677.9768 0.0000 0.0000 0.0000 20543.3363 0.0000 56872.6228 56270.6633 49881.6000 56872.6228 56270.6633 BRACKET: 0.000315586 564.334 -284644 17342.7 3.83301e+06 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 140 3370.8358 14728.6322 1501.6025 7.1357 -5742.1966 6674.2546 0.0000 0.0000 0.0000 20540.2642 0.0000 56804.1794 56252.4023 49881.6000 56804.1794 56252.4023 BRACKET: 2.29542e-05 3.07203 -284644 -12825.4 17342.7 ENERGY: 141 3372.7829 14727.1149 1501.5151 7.1394 -5742.3967 6674.1023 0.0000 0.0000 0.0000 20540.2579 0.0000 56800.8914 56251.6804 49881.6000 56800.8914 56251.6804 BRACKET: 2.29542e-06 0.0114224 -12825.4 25.1729 17342.7 NEW SEARCH DIRECTION INITIAL STEP: 0.000512 GRADIENT TOLERANCE: 950.844 ENERGY: 142 2799.3136 13892.3337 1372.1090 7.8622 -5788.2216 6356.6930 0.0000 0.0000 0.0000 18640.0899 0.0000 55880.4485 53935.9516 49881.6000 55880.4485 53935.9516 ENERGY: 143 2511.9652 13265.3391 1256.0091 8.7036 -5833.4708 6178.6862 0.0000 0.0000 0.0000 17387.2323 0.0000 54832.2309 52385.6577 49881.6000 54832.2309 52385.6577 ENERGY: 144 2811.2402 12637.6255 1092.4300 10.7378 -5922.3764 6208.6480 0.0000 0.0000 0.0000 16838.3050 0.0000 52164.6002 51235.7059 49881.6000 52164.6002 51235.7059 ENERGY: 145 7155.0330 13800.2664 1140.7800 16.1814 -6094.5503 8093.6640 0.0000 0.0000 0.0000 24111.3744 0.0000 45986.3282 58473.8885 49881.6000 45986.3282 58473.8885 BRACKET: 0.00140442 7273.07 -3.97037e+06 1.66297e+06 1.43483e+07 ENERGY: 146 2600.6570 12735.5173 1128.9442 10.0931 -5896.5193 6146.7402 0.0000 0.0000 0.0000 16725.4325 0.0000 53027.9053 51311.1132 49881.6000 53027.9053 51311.1132 BRACKET: 0.00046814 661.8 -3.97037e+06 -14102.1 1.66297e+06 ENERGY: 147 2617.0697 12722.5272 1124.8294 10.1558 -5899.1133 6150.9127 0.0000 0.0000 0.0000 16726.3815 0.0000 52944.4323 51293.6464 49881.6000 52944.4323 51293.6464 BRACKET: 0.000344592 661.8 -3.97037e+06 -14102.1 152439 ENERGY: 148 2602.2521 12734.1862 1128.5282 10.0993 -5896.7786 6147.1375 0.0000 0.0000 0.0000 16725.4247 0.0000 53019.5896 51309.2705 49881.6000 53019.5896 51309.2705 BRACKET: 1.37276e-05 0.956779 -14102.1 2541.27 152439 ENERGY: 149 2602.0044 12734.3918 1128.5926 10.0984 -5896.7385 6147.0757 0.0000 0.0000 0.0000 16725.4244 0.0000 53020.8779 51309.5546 49881.6000 53020.8779 51309.5546 BRACKET: 1.37276e-06 0.0080517 -14102.1 -36.0011 2541.27 NEW SEARCH DIRECTION INITIAL STEP: 0.001024 GRADIENT TOLERANCE: 674.329 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 150 1858.0412 11771.3742 1060.0777 10.3222 -5969.1818 5771.2299 0.0000 0.0000 0.0000 14501.8634 0.0000 49177.3101 48736.8829 49881.6000 49177.3101 48736.8829 ENERGY: 151 2261.4700 11443.6410 1004.5667 10.6454 -6041.5238 5612.9772 0.0000 0.0000 0.0000 14291.7765 0.0000 43560.1522 46996.2793 49881.6000 43560.1522 46996.2793 ENERGY: 152 6749.5372 12621.4715 953.7637 11.5774 -6186.1393 6029.9530 0.0000 0.0000 0.0000 20180.1635 0.0000 27342.6276 47218.5464 49881.6000 27342.6276 47218.5464 BRACKET: 0.0014297 5888.39 -2.57209e+06 1.71202e+06 1.07741e+07 ENERGY: 153 1960.1142 11498.5074 1024.7581 10.5052 -6012.7690 5649.4750 0.0000 0.0000 0.0000 14130.5910 0.0000 46005.5786 47578.9189 49881.6000 46005.5786 47578.9189 BRACKET: 0.000476566 371.272 -2.57209e+06 -7072.92 1.71202e+06 ENERGY: 154 1981.7863 11488.5641 1022.6196 10.5186 -6015.6455 5644.2325 0.0000 0.0000 0.0000 14132.0755 0.0000 45773.5354 47513.7754 49881.6000 45773.5354 47513.7754 BRACKET: 0.000306025 371.272 -2.57209e+06 -7072.92 163850 ENERGY: 155 1962.1974 11497.4683 1024.5431 10.5066 -6013.0566 5648.9350 0.0000 0.0000 0.0000 14130.5938 0.0000 45982.5003 47572.3387 49881.6000 45982.5003 47572.3387 BRACKET: 0.000288971 371.272 -2.57209e+06 -7072.92 10009.9 ENERGY: 156 1960.9766 11498.0749 1024.6688 10.5058 -6012.8884 5649.2505 0.0000 0.0000 0.0000 14130.5882 0.0000 45996.0031 47576.1861 49881.6000 45996.0031 47576.1861 BRACKET: 1.8949e-06 0.00552448 -7072.92 17.4146 10009.9 NEW SEARCH DIRECTION INITIAL STEP: 0.001024 GRADIENT TOLERANCE: 489.448 ENERGY: 157 1599.5730 10623.0554 988.8253 9.8277 -6082.1918 5261.7046 0.0000 0.0000 0.0000 12400.7942 0.0000 41524.4917 44390.4966 49881.6000 41524.4917 44390.4966 ENERGY: 158 1799.9885 10135.5863 961.9670 9.2264 -6149.8176 5045.9756 0.0000 0.0000 0.0000 11802.9261 0.0000 36287.3740 42025.9947 49881.6000 36287.3740 42025.9947 ENERGY: 159 4048.9362 10284.2527 944.4764 8.2454 -6280.0470 5080.0865 0.0000 0.0000 0.0000 14085.9501 0.0000 23163.2984 39473.9436 49881.6000 23163.2984 39473.9436 BRACKET: 0.00140609 2283.02 -2.48655e+06 -58377.1 4.98271e+06 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 160 1910.5129 10084.0387 957.8898 9.1151 -6163.1415 5022.0348 0.0000 0.0000 0.0000 11820.4498 0.0000 35138.8028 41643.1834 49881.6000 35138.8028 41643.1834 BRACKET: 0.000562435 597.868 -2.48655e+06 -58377.1 432626 ENERGY: 161 1811.8782 10128.6580 961.4575 9.2130 -6151.4074 5042.7999 0.0000 0.0000 0.0000 11802.5992 0.0000 36152.5323 41978.9098 49881.6000 36152.5323 41978.9098 BRACKET: 9.37392e-05 17.8506 -58377.1 -71.464 432626 NEW SEARCH DIRECTION INITIAL STEP: 0.001024 GRADIENT TOLERANCE: 524.785 ENERGY: 162 1409.2574 9398.3853 903.7413 8.3989 -6226.3702 4735.5627 0.0000 0.0000 0.0000 10228.9754 0.0000 32740.5179 38598.0466 49881.6000 32740.5179 38598.0466 ENERGY: 163 1480.3246 9053.8834 875.9185 7.7525 -6299.8865 4564.2564 0.0000 0.0000 0.0000 9682.2489 0.0000 28502.1304 35850.1310 49881.6000 28502.1304 35850.1310 ENERGY: 164 3227.9605 9495.2279 912.8548 6.9375 -6442.5062 4664.9601 0.0000 0.0000 0.0000 11865.4344 0.0000 17658.5508 32736.3985 49881.6000 17658.5508 32736.3985 BRACKET: 0.00118631 2183.19 -2.69764e+06 -48096.6 5.67624e+06 ENERGY: 165 1555.1893 9030.8202 874.0544 7.6427 -6314.4164 4546.6621 0.0000 0.0000 0.0000 9699.9523 0.0000 27555.4703 35383.6324 49881.6000 27555.4703 35383.6324 BRACKET: 0.000474523 546.727 -2.69764e+06 -48096.6 496723 ENERGY: 166 1486.8724 9050.8939 875.6761 7.7412 -6301.3426 4562.2412 0.0000 0.0000 0.0000 9682.0824 0.0000 28408.9257 35802.1532 49881.6000 28408.9257 35802.1532 BRACKET: 7.90871e-05 17.8699 -48096.6 6142.75 496723 ENERGY: 167 1486.1226 9051.2239 875.7029 7.7425 -6301.1782 4562.4660 0.0000 0.0000 0.0000 9682.0797 0.0000 28419.4676 35807.5564 49881.6000 28419.4676 35807.5564 BRACKET: 7.90871e-06 0.169249 -48096.6 14.5209 6142.75 NEW SEARCH DIRECTION INITIAL STEP: 0.001024 GRADIENT TOLERANCE: 421.097 ENERGY: 168 1234.2410 8537.1783 855.3246 7.4903 -6364.1635 4140.9250 0.0000 0.0000 0.0000 8410.9957 0.0000 25763.8321 31711.7009 49881.6000 25763.8321 31711.7009 ENERGY: 169 1474.5038 8301.4518 846.5617 7.3816 -6427.0916 3839.9059 0.0000 0.0000 0.0000 8042.7130 0.0000 22397.6299 28116.2867 49881.6000 22397.6299 28116.2867 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 170 3485.6720 8667.0556 866.0386 7.6032 -6552.5040 3603.9462 0.0000 0.0000 0.0000 10077.8116 0.0000 13532.5315 22579.8110 49881.6000 13532.5315 22579.8110 BRACKET: 0.00122732 2035.1 -2.00472e+06 208534 4.83933e+06 ENERGY: 171 1428.0365 8312.4332 846.8924 7.3860 -6420.8032 3864.7943 0.0000 0.0000 0.0000 8038.7391 0.0000 22767.5535 28454.4646 49881.6000 22767.5535 28454.4646 BRACKET: 0.000409107 372.257 -2.00472e+06 -14169.3 208534 ENERGY: 172 1432.4570 8311.2091 846.8538 7.3855 -6421.4319 3862.2535 0.0000 0.0000 0.0000 8038.7268 0.0000 22730.8983 28420.4334 49881.6000 22730.8983 28420.4334 BRACKET: 4.09107e-05 3.98619 -14169.3 8081.62 208534 ENERGY: 173 1430.8390 8311.6523 846.8677 7.3856 -6421.2026 3863.1788 0.0000 0.0000 0.0000 8038.7208 0.0000 22744.2759 28432.8398 49881.6000 22744.2759 28432.8398 BRACKET: 4.09107e-06 0.0182978 -14169.3 -34.0213 8081.62 NEW SEARCH DIRECTION INITIAL STEP: 0.001024 GRADIENT TOLERANCE: 367.077 ENERGY: 174 1251.0685 7819.6537 830.2974 7.7269 -6467.4694 3524.0498 0.0000 0.0000 0.0000 6965.3269 0.0000 21409.7833 25586.1681 49881.6000 21409.7833 25586.1681 ENERGY: 175 1444.5042 7543.0598 824.9250 8.1812 -6513.7162 3316.1369 0.0000 0.0000 0.0000 6623.0908 0.0000 19672.9691 23538.3265 49881.6000 19672.9691 23538.3265 ENERGY: 176 2994.1542 7635.3519 843.0930 9.4469 -6605.8522 3350.7717 0.0000 0.0000 0.0000 8226.9656 0.0000 15285.0835 22735.3612 49881.6000 15285.0835 22735.3612 BRACKET: 0.00117756 1603.87 -1.80341e+06 65195.6 4.15956e+06 ENERGY: 177 1408.1346 7561.0109 824.9843 8.1306 -6509.0938 3331.0736 0.0000 0.0000 0.0000 6624.2402 0.0000 19865.1911 23705.9740 49881.6000 19865.1911 23705.9740 BRACKET: 0.000824292 1603.87 -123609 65195.6 4.15956e+06 ENERGY: 178 1431.5241 7549.0097 824.9339 8.1636 -6512.1213 3321.1400 0.0000 0.0000 0.0000 6622.6500 0.0000 19739.7405 23595.1783 49881.6000 19739.7405 23595.1783 BRACKET: 3.9252e-05 1.59023 -123609 -24.2699 65195.6 NEW SEARCH DIRECTION INITIAL STEP: 0.001024 GRADIENT TOLERANCE: 293.74 ENERGY: 179 1235.1455 7119.3727 817.1270 8.6913 -6548.0998 3124.7549 0.0000 0.0000 0.0000 5756.9917 0.0000 19612.6973 22798.8538 49881.6000 19612.6973 22798.8538 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 180 1350.1110 6878.2287 825.0914 9.2956 -6583.5759 3019.3081 0.0000 0.0000 0.0000 5498.4587 0.0000 19015.5599 22579.0609 49881.6000 19015.5599 22579.0609 ENERGY: 181 2563.3025 6951.4508 887.3400 10.7365 -6652.9180 3151.3825 0.0000 0.0000 0.0000 6911.2943 0.0000 16775.6503 25082.8694 49881.6000 16775.6503 25082.8694 BRACKET: 0.00119114 1412.84 -1.42073e+06 126646 3.54811e+06 ENERGY: 182 1324.3199 6893.8790 823.5888 9.2317 -6580.0521 3025.5863 0.0000 0.0000 0.0000 5496.5535 0.0000 19095.6119 22571.0982 49881.6000 19095.6119 22571.0982 BRACKET: 0.000397048 260.438 -1.42073e+06 -30573.1 126646 ENERGY: 183 1329.0866 6890.6868 823.8689 9.2440 -6580.7379 3024.2871 0.0000 0.0000 0.0000 5496.4356 0.0000 19080.3757 22572.0724 49881.6000 19080.3757 22572.0724 BRACKET: 3.97048e-05 2.02313 -30573.1 -35.1948 126646 NEW SEARCH DIRECTION INITIAL STEP: 0.001024 GRADIENT TOLERANCE: 249.775 ENERGY: 184 1150.1160 6508.6317 834.3363 9.6190 -6617.2881 2877.0871 0.0000 0.0000 0.0000 4762.5020 0.0000 19256.6086 22031.9645 49881.6000 19256.6086 22031.9645 ENERGY: 185 1228.8641 6266.0879 851.4798 10.0285 -6653.6532 2793.3142 0.0000 0.0000 0.0000 4496.1213 0.0000 18998.9440 21898.4456 49881.6000 18998.9440 21898.4456 ENERGY: 186 2191.3776 6212.9132 904.7329 10.9503 -6725.8636 2815.1448 0.0000 0.0000 0.0000 5409.2553 0.0000 17159.2149 22884.7296 49881.6000 17159.2149 22884.7296 BRACKET: 0.00116147 913.134 -1.29372e+06 -78635.1 2.47507e+06 ENERGY: 187 1276.1026 6234.6790 855.6839 10.1146 -6660.9046 2783.8841 0.0000 0.0000 0.0000 4499.5595 0.0000 18893.4179 21918.3878 49881.6000 18893.4179 21918.3878 BRACKET: 0.000464588 266.381 -1.29372e+06 -78635.1 167679 ENERGY: 188 1242.8054 6255.4264 852.7956 10.0559 -6655.9706 2790.0351 0.0000 0.0000 0.0000 4495.1478 0.0000 18967.1914 21903.1153 49881.6000 18967.1914 21903.1153 BRACKET: 7.74314e-05 4.41175 -78635.1 -77.5945 167679 NEW SEARCH DIRECTION INITIAL STEP: 0.001024 GRADIENT TOLERANCE: 238.675 ENERGY: 189 1128.8799 5860.0926 862.9839 10.3577 -6696.1923 2669.5677 0.0000 0.0000 0.0000 3835.6895 0.0000 18979.6037 20618.9745 49881.6000 18979.6037 20618.9745 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 190 1238.7335 5577.2020 881.1520 10.6770 -6736.5322 2617.4679 0.0000 0.0000 0.0000 3588.7001 0.0000 18681.2625 19838.6297 49881.6000 18681.2625 19838.6297 ENERGY: 191 2125.8730 5370.6410 938.3542 11.3675 -6817.6317 2753.8867 0.0000 0.0000 0.0000 4382.4908 0.0000 17353.1121 20072.3805 49881.6000 17353.1121 20072.3805 BRACKET: 0.00108811 793.791 -1.25082e+06 -107242 2.35838e+06 ENERGY: 192 1287.3649 5534.6401 885.6717 10.7429 -6744.6150 2615.5397 0.0000 0.0000 0.0000 3589.3442 0.0000 18586.0134 19743.8497 49881.6000 18586.0134 19743.8497 BRACKET: 0.000435243 246.989 -1.25082e+06 -107242 125268 ENERGY: 193 1260.0870 5556.9578 883.2037 10.7073 -6740.2634 2616.2099 0.0000 0.0000 0.0000 3586.9024 0.0000 18638.6689 19792.2033 49881.6000 18638.6689 19792.2033 BRACKET: 7.25406e-05 2.44185 -107242 -101.233 125268 NEW SEARCH DIRECTION INITIAL STEP: 0.001024 GRADIENT TOLERANCE: 215.143 ENERGY: 194 1150.3978 5167.3575 881.8919 10.8749 -6776.1921 2561.0580 0.0000 0.0000 0.0000 2995.3881 0.0000 18662.8040 18919.0551 49881.6000 18662.8040 18919.0551 ENERGY: 195 1221.8684 4890.0769 882.7156 11.0576 -6812.2572 2565.0735 0.0000 0.0000 0.0000 2758.5349 0.0000 18364.9513 18404.7587 49881.6000 18364.9513 18404.7587 ENERGY: 196 1894.7689 4700.4344 891.4925 11.4687 -6884.8059 2816.4343 0.0000 0.0000 0.0000 3429.7929 0.0000 17177.1854 19166.4856 49881.6000 17177.1854 19166.4856 BRACKET: 0.00106856 671.258 -1.16761e+06 -154829 2.1178e+06 ENERGY: 197 1257.4743 4848.7574 883.1396 11.0959 -6819.4846 2573.9517 0.0000 0.0000 0.0000 2754.9343 0.0000 18272.3963 18355.2301 49881.6000 18272.3963 18355.2301 BRACKET: 0.000712374 674.859 -154829 54154 2.1178e+06 ENERGY: 198 1247.5893 4858.9816 883.0214 11.0860 -6817.6150 2571.3735 0.0000 0.0000 0.0000 2754.4367 0.0000 18297.2491 18366.0741 49881.6000 18297.2491 18366.0741 Load balancing step 1 starting at 77.098248 in 0 Info: Load balance cycle 1 using RefineOnly Info: numComputes: 401 Info: Balancing from 0 = 1.02 to 6=1.08 dCurOverload=1.07899 max=16.5356 avg=15.3251 Info: Refinement at overLoad=1.02 Info: min = 15.0131 processor 6 Info: max = 15.6271 processor 5 Info: total = 122.601 average = 15.3251 BRACKET: 7.12374e-05 4.09817 -154829 -156.888 54154 NEW SEARCH DIRECTION INITIAL STEP: 0.001024 GRADIENT TOLERANCE: 206.079 ENERGY: 199 1096.2977 4600.4127 878.2363 10.9921 -6846.0333 2479.2804 0.0000 0.0000 0.0000 2219.1859 0.0000 17545.4950 17431.0322 49881.6000 17545.4950 17431.0322 TIMING: 200 CPU: 60.0767, 0.177128/step Wall: 60.0767, 0.177128/step, 0.0393618 hours remaining, 10720 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 200 1110.6353 4463.8902 881.3984 10.9143 -6874.5746 2425.7380 0.0000 0.0000 0.0000 2018.0016 0.0000 16351.0646 16628.3747 49881.6000 16351.0646 16628.3747 WRITING COORDINATES TO DCD FILE AT STEP 200 ENERGY: 201 1647.1148 4582.8589 914.9270 10.8068 -6932.0365 2442.4674 0.0000 0.0000 0.0000 2666.1383 0.0000 12674.3062 15518.5432 49881.6000 12674.3062 15518.5432 BRACKET: 0.00101804 648.137 -1.0899e+06 -90167.2 2.0305e+06 ENERGY: 202 1133.4985 4451.8628 883.0678 10.9007 -6880.2987 2419.7718 0.0000 0.0000 0.0000 2018.8028 0.0000 16059.6252 16485.3629 49881.6000 16059.6252 16485.3629 BRACKET: 0.000407218 201.184 -1.0899e+06 -90167.2 114072 ENERGY: 203 1119.9162 4457.9330 882.0924 10.9082 -6877.1052 2422.9015 0.0000 0.0000 0.0000 2016.6461 0.0000 16224.3504 16564.3762 49881.6000 16224.3504 16564.3762 BRACKET: 6.78697e-05 2.15667 -90167.2 -60.0505 114072 NEW SEARCH DIRECTION INITIAL STEP: 0.001024 GRADIENT TOLERANCE: 180.809 ENERGY: 204 966.7144 4334.4154 887.9020 10.4895 -6900.6919 2268.9704 0.0000 0.0000 0.0000 1567.7999 0.0000 14473.8884 15038.2915 49881.6000 14473.8884 15038.2915 ENERGY: 205 981.6075 4312.2370 898.5099 10.0922 -6924.3329 2172.3548 0.0000 0.0000 0.0000 1450.4684 0.0000 12464.3554 13850.6398 49881.6000 12464.3554 13850.6398 ENERGY: 206 1541.4046 4580.8343 934.0679 9.3624 -6971.7538 2133.1567 0.0000 0.0000 0.0000 2227.0721 0.0000 7557.5051 12300.4165 49881.6000 7557.5051 12300.4165 BRACKET: 0.00102041 776.604 -832428 144036 2.15925e+06 ENERGY: 207 968.6445 4309.0265 896.6447 10.1493 -6920.8478 2183.2566 0.0000 0.0000 0.0000 1446.8738 0.0000 12778.1929 14007.1623 49881.6000 12778.1929 14007.1623 BRACKET: 0.000340137 120.926 -832428 -449.162 144036 ENERGY: 208 969.7716 4309.2462 896.8265 10.1436 -6921.1963 2182.1160 0.0000 0.0000 0.0000 1446.9076 0.0000 12747.0946 13991.2376 49881.6000 12747.0946 13991.2376 BRACKET: 0.000295051 120.926 -832428 -449.162 13984.9 ENERGY: 209 968.7555 4309.0475 896.6628 10.1487 -6920.8826 2183.1420 0.0000 0.0000 0.0000 1446.8739 0.0000 12775.0861 14005.5672 49881.6000 12775.0861 14005.5672 BRACKET: 0.000290543 120.926 -832428 -449.162 994.099 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 210 968.6791 4309.0330 896.6503 10.1491 -6920.8587 2183.2209 0.0000 0.0000 0.0000 1446.8737 0.0000 12777.2254 14006.6654 49881.6000 12777.2254 14006.6654 BRACKET: 5.00952e-07 0.000175448 -449.162 0.303017 994.099 NEW SEARCH DIRECTION INITIAL STEP: 0.001024 GRADIENT TOLERANCE: 139.512 ENERGY: 211 825.1710 4209.1800 893.7969 9.4244 -6945.0554 2095.3629 0.0000 0.0000 0.0000 1087.8798 0.0000 11371.8481 12985.7787 49881.6000 11371.8481 12985.7787 ENERGY: 212 825.8337 4192.9699 894.3520 8.7509 -6969.3370 2054.8949 0.0000 0.0000 0.0000 1007.4645 0.0000 9773.5415 12214.1903 49881.6000 9773.5415 12214.1903 ENERGY: 213 1271.1967 4413.1830 905.0194 7.5636 -7018.1460 2111.6685 0.0000 0.0000 0.0000 1690.4852 0.0000 5969.4275 11357.9126 49881.6000 5969.4275 11357.9126 BRACKET: 0.00107392 683.021 -612881 164036 1.75887e+06 ENERGY: 214 813.5762 4189.3925 893.9590 8.8887 -6964.2074 2059.6700 0.0000 0.0000 0.0000 1001.2790 0.0000 10127.9098 12358.1872 49881.6000 10127.9098 12358.1872 BRACKET: 0.000357974 86.6008 -612881 -238.52 164036 ENERGY: 215 814.5087 4189.5815 893.9917 8.8748 -6964.7205 2059.1026 0.0000 0.0000 0.0000 1001.3389 0.0000 10092.8860 12343.3406 49881.6000 10092.8860 12343.3406 BRACKET: 0.000289988 86.6008 -612881 -238.52 16173.5 ENERGY: 216 813.6665 4189.4097 893.9622 8.8873 -6964.2586 2059.6123 0.0000 0.0000 0.0000 1001.2794 0.0000 10124.4118 12356.6984 49881.6000 10124.4118 12356.6984 BRACKET: 0.00028319 86.6008 -612881 -238.52 1402.55 ENERGY: 217 813.5892 4189.3950 893.9594 8.8885 -6964.2148 2059.6616 0.0000 0.0000 0.0000 1001.2789 0.0000 10127.4046 12357.9721 49881.6000 10127.4046 12357.9721 BRACKET: 7.55393e-07 0.000458868 -238.52 -1.51046 1402.55 NEW SEARCH DIRECTION INITIAL STEP: 0.001024 GRADIENT TOLERANCE: 106.243 ENERGY: 218 715.9000 4085.3819 885.0184 8.1318 -6991.2819 2013.4909 0.0000 0.0000 0.0000 716.6411 0.0000 9554.2731 11798.9071 49881.6000 9554.2731 11798.9071 ENERGY: 219 737.8176 4047.0395 880.3823 7.4501 -7018.4088 1999.7232 0.0000 0.0000 0.0000 654.0040 0.0000 8799.2667 11368.7608 49881.6000 8799.2667 11368.7608 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 220 1142.8812 4169.2014 884.5091 6.3127 -7072.7797 2078.0186 0.0000 0.0000 0.0000 1208.1433 0.0000 6792.4010 10949.6258 49881.6000 6792.4010 10949.6258 BRACKET: 0.00111586 554.139 -467671 132161 1.36839e+06 ENERGY: 221 722.7244 4049.8081 881.0260 7.5936 -7012.4417 1999.9099 0.0000 0.0000 0.0000 648.6202 0.0000 8980.4898 11451.9249 49881.6000 8980.4898 11451.9249 BRACKET: 0.000371953 68.0209 -467671 -406.183 132161 ENERGY: 222 723.9728 4049.3874 880.9520 7.5790 -7013.0382 1999.8180 0.0000 0.0000 0.0000 648.6711 0.0000 8962.7496 11443.3144 49881.6000 8962.7496 11443.3144 BRACKET: 0.000298354 68.0209 -467671 -406.183 12830.1 ENERGY: 223 722.8467 4049.7646 881.0185 7.5921 -7012.5015 1999.8999 0.0000 0.0000 0.0000 648.6203 0.0000 8978.7187 11451.0601 49881.6000 8978.7187 11451.0601 BRACKET: 0.000290994 68.0209 -467671 -406.183 917.255 ENERGY: 224 722.7665 4049.7931 881.0234 7.5931 -7012.4623 1999.9064 0.0000 0.0000 0.0000 648.6201 0.0000 8979.8802 11451.6272 49881.6000 8979.8802 11451.6272 BRACKET: 8.17764e-07 0.000198351 -406.183 49.601 917.255 NEW SEARCH DIRECTION INITIAL STEP: 0.001024 GRADIENT TOLERANCE: 91.4829 ENERGY: 225 671.1712 3945.0203 871.3581 7.1256 -7039.1701 1948.1728 0.0000 0.0000 0.0000 403.6779 0.0000 9038.6547 11172.3606 49881.6000 9038.6547 11172.3606 ENERGY: 226 715.2955 3893.3704 865.8500 6.6970 -7065.9182 1918.5599 0.0000 0.0000 0.0000 333.8546 0.0000 8917.7675 10989.3370 49881.6000 8917.7675 10989.3370 ENERGY: 227 1087.4613 3952.8122 869.1747 5.9552 -7119.5433 1927.3562 0.0000 0.0000 0.0000 723.2162 0.0000 8147.9073 10926.9933 49881.6000 8147.9073 10926.9933 BRACKET: 0.0010904 389.362 -433094 49181.6 1.02607e+06 ENERGY: 228 706.4469 3896.1766 866.2087 6.7389 -7063.1897 1920.5640 0.0000 0.0000 0.0000 332.9453 0.0000 8938.2919 11003.5647 49881.6000 8938.2919 11003.5647 BRACKET: 0.000363468 70.7326 -433094 -69.6586 49181.6 NEW SEARCH DIRECTION INITIAL STEP: 0.001024 GRADIENT TOLERANCE: 82.5434 ENERGY: 229 670.6860 3813.0032 855.8250 6.6362 -7085.9873 1854.6231 0.0000 0.0000 0.0000 114.7863 0.0000 9361.6861 10907.4603 49881.6000 9361.6861 10907.4603 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 230 712.9410 3776.7658 847.7663 6.5449 -7108.8230 1806.9042 0.0000 0.0000 0.0000 42.0992 0.0000 9623.9567 10896.5628 49881.6000 9623.9567 10896.5628 ENERGY: 231 1026.8269 3846.8775 838.6828 6.3945 -7154.6336 1766.4786 0.0000 0.0000 0.0000 330.6268 0.0000 9668.9796 11137.7199 49881.6000 9668.9796 11137.7199 BRACKET: 0.00105922 288.528 -411211 -969.451 819649 ENERGY: 232 730.6270 3775.1980 846.4349 6.5279 -7113.3948 1799.5283 0.0000 0.0000 0.0000 44.9212 0.0000 9657.0296 10904.5430 49881.6000 9657.0296 10904.5430 BRACKET: 0.000423688 72.6871 -411211 -969.451 80856.1 ENERGY: 233 714.5718 3776.5236 847.6290 6.5432 -7109.2796 1806.1340 0.0000 0.0000 0.0000 42.1220 0.0000 9627.5599 10897.2130 49881.6000 9627.5599 10897.2130 BRACKET: 0.000360135 72.6871 -411211 -969.451 7214.65 ENERGY: 234 713.1279 3776.7369 847.7504 6.5447 -7108.8756 1806.8148 0.0000 0.0000 0.0000 42.0991 0.0000 9624.3787 10896.6383 49881.6000 9624.3787 10896.6383 BRACKET: 7.06146e-06 0.0228699 -969.451 -23.3808 7214.65 NEW SEARCH DIRECTION INITIAL STEP: 0.001024 GRADIENT TOLERANCE: 79.8555 ENERGY: 235 661.2472 3716.8384 836.1602 6.7219 -7129.6642 1745.6799 0.0000 0.0000 0.0000 -163.0166 0.0000 10208.9025 10898.6981 49881.6000 10208.9025 10898.6981 ENERGY: 236 672.1645 3697.9009 828.2479 6.9330 -7150.5279 1700.5570 0.0000 0.0000 0.0000 -244.7246 0.0000 10645.1218 10972.5685 49881.6000 10645.1218 10972.5685 ENERGY: 237 875.1873 3783.1957 824.0693 7.4526 -7192.4578 1656.5171 0.0000 0.0000 0.0000 -46.0357 0.0000 11065.7160 11325.1958 49881.6000 11065.7160 11325.1958 BRACKET: 0.00100587 198.689 -426426 -62060.2 652506 ENERGY: 238 681.7062 3699.0386 827.1217 6.9792 -7154.7109 1693.3972 0.0000 0.0000 0.0000 -246.4680 0.0000 10714.3147 10995.5610 49881.6000 10714.3147 10995.5610 BRACKET: 0.000670582 200.432 -62060.2 10081.4 652506 ENERGY: 239 680.2274 3698.7809 827.2698 6.9727 -7154.1258 1694.3606 0.0000 0.0000 0.0000 -246.5145 0.0000 10705.0154 10992.1908 49881.6000 10705.0154 10992.1908 BRACKET: 6.70582e-05 1.78988 -62060.2 14.7396 10081.4 NEW SEARCH DIRECTION INITIAL STEP: 0.001024 GRADIENT TOLERANCE: 70.6072 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 240 621.3196 3651.7270 823.6356 7.3444 -7175.8238 1648.0633 0.0000 0.0000 0.0000 -423.7339 0.0000 11041.4465 10885.8512 49881.6000 11041.4465 10885.8512 ENERGY: 241 626.9902 3641.6649 825.2602 7.7764 -7197.5393 1613.6195 0.0000 0.0000 0.0000 -482.2280 0.0000 11223.6924 10818.3334 49881.6000 11223.6924 10818.3334 ENERGY: 242 829.7451 3732.9512 845.3542 8.8176 -7241.0339 1577.2454 0.0000 0.0000 0.0000 -246.9203 0.0000 11109.3642 10776.1437 49881.6000 11109.3642 10776.1437 BRACKET: 0.00100708 235.308 -350484 1432.11 698433 ENERGY: 243 623.5373 3641.0028 824.8520 7.7305 -7195.3674 1616.5559 0.0000 0.0000 0.0000 -481.6889 0.0000 11212.5361 10823.5325 49881.6000 11212.5361 10823.5325 BRACKET: 0.000704957 235.308 -33626 1432.11 698433 ENERGY: 244 626.6161 3641.5820 825.2169 7.7718 -7197.3220 1613.9082 0.0000 0.0000 0.0000 -482.2269 0.0000 11222.6491 10818.8398 49881.6000 11222.6491 10818.8398 BRACKET: 0.000674745 235.308 -2072.52 1432.11 698433 ENERGY: 245 626.8363 3641.6305 825.2424 7.7745 -7197.4502 1613.7376 0.0000 0.0000 0.0000 -482.2289 0.0000 11223.2683 10818.5415 49881.6000 11223.2683 10818.5415 BRACKET: 3.35694e-06 0.00194351 -2072.52 -2.65666 1432.11 NEW SEARCH DIRECTION INITIAL STEP: 0.001024 GRADIENT TOLERANCE: 52.9266 ENERGY: 246 591.5017 3593.1938 827.1781 8.1282 -7219.0431 1576.2463 0.0000 0.0000 0.0000 -622.7949 0.0000 11039.1730 10503.5439 49881.6000 11039.1730 10503.5439 ENERGY: 247 613.0887 3574.2489 832.4749 8.5214 -7240.6231 1547.3081 0.0000 0.0000 0.0000 -664.9810 0.0000 10726.8948 10218.4880 49881.6000 10726.8948 10218.4880 ENERGY: 248 826.1958 3626.3410 852.7951 9.4279 -7283.7129 1514.2295 0.0000 0.0000 0.0000 -454.7236 0.0000 9713.6721 9733.2217 49881.6000 9713.6721 9733.2217 BRACKET: 0.00107619 210.257 -254593 19338.2 566925 ENERGY: 249 608.3760 3574.8052 831.7960 8.4803 -7238.4661 1549.8252 0.0000 0.0000 0.0000 -665.1835 0.0000 10763.9282 10245.6958 49881.6000 10763.9282 10245.6958 BRACKET: 0.000358729 42.3885 -254593 -8035.81 19338.2 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 250 609.7013 3574.6108 831.9920 8.4924 -7239.0996 1549.0773 0.0000 0.0000 0.0000 -665.2259 0.0000 10753.1858 10237.6755 49881.6000 10753.1858 10237.6755 BRACKET: 3.58729e-05 0.244874 -8035.81 4.13032 19338.2 NEW SEARCH DIRECTION INITIAL STEP: 0.001024 GRADIENT TOLERANCE: 44.4032 ENERGY: 251 594.1114 3523.1603 831.8620 8.5434 -7259.3902 1514.7321 0.0000 0.0000 0.0000 -786.9810 0.0000 10241.7502 9864.0739 49881.6000 10241.7502 9864.0739 ENERGY: 252 617.9046 3497.4872 833.2786 8.5979 -7279.7615 1486.6935 0.0000 0.0000 0.0000 -835.7996 0.0000 9626.8247 9514.7227 49881.6000 9626.8247 9514.7227 ENERGY: 253 784.1206 3523.8482 840.7424 8.7177 -7320.7335 1449.0662 0.0000 0.0000 0.0000 -714.2383 0.0000 8083.6632 8885.8631 49881.6000 8083.6632 8885.8631 BRACKET: 0.00106912 121.561 -239316 -34625.2 376256 ENERGY: 254 627.3957 3495.4551 833.7475 8.6092 -7283.8444 1481.8297 0.0000 0.0000 0.0000 -836.8071 0.0000 9491.3539 9447.6834 49881.6000 9491.3539 9447.6834 BRACKET: 0.000712747 122.569 -34625.2 6344.82 376256 ENERGY: 255 625.8222 3495.7021 833.6708 8.6075 -7283.2121 1482.5670 0.0000 0.0000 0.0000 -836.8425 0.0000 9512.6084 9458.0041 49881.6000 9512.6084 9458.0041 BRACKET: 7.12747e-05 1.04289 -34625.2 -2.4299 6344.82 NEW SEARCH DIRECTION INITIAL STEP: 0.001024 GRADIENT TOLERANCE: 44.4245 ENERGY: 256 605.9694 3452.3304 832.8397 8.3318 -7302.4266 1450.9921 0.0000 0.0000 0.0000 -951.9633 0.0000 8867.6904 9023.3595 49881.6000 8867.6904 9023.3595 ENERGY: 257 618.0155 3433.2190 833.2533 8.0705 -7321.7461 1425.8784 0.0000 0.0000 0.0000 -1003.3094 0.0000 8131.3330 8609.8972 49881.6000 8131.3330 8609.8972 ENERGY: 258 739.7313 3467.1576 837.6949 7.5901 -7360.6748 1394.9396 0.0000 0.0000 0.0000 -913.5612 0.0000 6382.9881 7847.3525 49881.6000 6382.9881 7847.3525 BRACKET: 0.000992392 89.7481 -251699 -58596.2 330747 ENERGY: 259 627.9792 3432.1942 833.6183 7.9945 -7327.5919 1419.5642 0.0000 0.0000 0.0000 -1006.2416 0.0000 7891.2073 8489.3498 49881.6000 7891.2073 8489.3498 BRACKET: 0.000661595 92.6803 -58596.2 -181.306 330747 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 260 634.8895 3432.5808 833.8721 7.9523 -7330.8870 1416.2662 0.0000 0.0000 0.0000 -1005.3261 0.0000 7752.3330 8422.3351 49881.6000 7752.3330 8422.3351 BRACKET: 0.000155967 2.9322 -58596.2 -181.306 32747.8 ENERGY: 261 628.6280 3432.2016 833.6421 7.9903 -7327.9209 1419.2261 0.0000 0.0000 0.0000 -1006.2329 0.0000 7877.4426 8482.6239 49881.6000 7877.4426 8482.6239 BRACKET: 0.000105404 2.9322 -58596.2 -181.306 3110.27 ENERGY: 262 628.0436 3432.1946 833.6206 7.9941 -7327.6248 1419.5303 0.0000 0.0000 0.0000 -1006.2416 0.0000 7889.8316 8488.6766 49881.6000 7889.8316 8488.6766 BRACKET: 5.61809e-06 0.00863592 -181.306 147.834 3110.27 ENERGY: 263 628.0159 3432.1944 833.6196 7.9943 -7327.6106 1419.5449 0.0000 0.0000 0.0000 -1006.2416 0.0000 7890.4238 8488.9663 49881.6000 7890.4238 8488.9663 BRACKET: 5.61809e-07 3.32333e-05 -181.306 6.1786 147.834 NEW SEARCH DIRECTION INITIAL STEP: 0.001024 GRADIENT TOLERANCE: 42.4089 ENERGY: 264 600.7527 3393.7922 833.9105 7.6644 -7345.5668 1395.4773 0.0000 0.0000 0.0000 -1113.9697 0.0000 7241.8353 7957.2638 49881.6000 7241.8353 7957.2638 ENERGY: 265 604.3894 3374.3868 835.2989 7.3590 -7363.6611 1377.7528 0.0000 0.0000 0.0000 -1164.4742 0.0000 6514.0085 7446.9800 49881.6000 6514.0085 7446.9800 ENERGY: 266 706.0627 3391.8890 841.4107 6.8225 -7400.2515 1360.8986 0.0000 0.0000 0.0000 -1093.1678 0.0000 4817.4873 6487.1663 49881.6000 4817.4873 6487.1663 BRACKET: 0.000964393 71.3064 -246162 -67994.3 290431 ENERGY: 267 613.9592 3371.9582 836.1165 7.2494 -7370.5749 1372.6528 0.0000 0.0000 0.0000 -1168.6389 0.0000 6216.4080 7258.4231 49881.6000 6216.4080 7258.4231 BRACKET: 0.000642929 75.4711 -67994.3 -144.532 290431 ENERGY: 268 619.4187 3371.7473 836.5137 7.2038 -7373.5283 1370.7509 0.0000 0.0000 0.0000 -1167.8939 0.0000 6086.0297 7178.9350 49881.6000 6086.0297 7178.9350 BRACKET: 0.000174252 4.16466 -67994.3 -144.532 28805.3 ENERGY: 269 614.4680 3371.9149 836.1549 7.2448 -7370.8702 1372.4553 0.0000 0.0000 0.0000 -1168.6323 0.0000 6203.4640 7250.4494 49881.6000 6203.4640 7250.4494 BRACKET: 0.000127384 4.16466 -67994.3 -144.532 2749.57 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 270 614.0097 3371.9536 836.1203 7.2489 -7370.6045 1372.6330 0.0000 0.0000 0.0000 -1168.6389 0.0000 6215.1141 7257.6250 49881.6000 6215.1141 7257.6250 BRACKET: 5.20752e-06 0.00661706 -144.532 144.872 2749.57 ENERGY: 271 613.9968 3371.9548 836.1193 7.2491 -7370.5970 1372.6381 0.0000 0.0000 0.0000 -1168.6389 0.0000 6215.4437 7257.8283 49881.6000 6215.4437 7257.8283 BRACKET: 5.20752e-07 7.66297e-05 -144.532 71.1481 144.872 ENERGY: 272 613.9919 3371.9552 836.1189 7.2491 -7370.5941 1372.6400 0.0000 0.0000 0.0000 -1168.6389 0.0000 6215.5714 7257.9070 49881.6000 6215.5714 7257.9070 BRACKET: 3.8809e-07 8.13364e-05 -144.532 42.5834 71.1481 ENERGY: 273 613.9886 3371.9555 836.1187 7.2491 -7370.5922 1372.6413 0.0000 0.0000 0.0000 -1168.6389 0.0000 6215.6550 7257.9586 49881.6000 6215.6550 7257.9586 BRACKET: 8.50684e-08 4.70671e-06 23.872 42.5834 71.1481 NEW SEARCH DIRECTION INITIAL STEP: 0.001024 GRADIENT TOLERANCE: 42.8969 ENERGY: 274 591.6803 3328.0327 833.4820 7.0146 -7388.9743 1354.7324 0.0000 0.0000 0.0000 -1274.0323 0.0000 5702.3631 6802.7403 49881.6000 5702.3631 6802.7403 ENERGY: 275 596.9187 3300.1255 831.7566 6.7917 -7407.5061 1342.3977 0.0000 0.0000 0.0000 -1329.5158 0.0000 5115.0968 6366.7468 49881.6000 5115.0968 6366.7468 ENERGY: 276 691.0901 3292.2382 831.0044 6.3819 -7445.0256 1333.9393 0.0000 0.0000 0.0000 -1290.3718 0.0000 3715.1300 5546.8767 49881.6000 3715.1300 5546.8767 BRACKET: 0.000911619 55.4836 -264715 -100436 229796 ENERGY: 277 613.7200 3290.9604 831.1485 6.6617 -7418.8749 1337.5509 0.0000 0.0000 0.0000 -1338.8334 0.0000 4720.5591 6109.8066 49881.6000 4720.5591 6109.8066 BRACKET: 0.000607746 48.4616 -100436 -160.533 229796 ENERGY: 278 619.0081 3289.6994 831.0565 6.6327 -7421.4776 1336.7246 0.0000 0.0000 0.0000 -1338.3563 0.0000 4626.5871 6052.0522 49881.6000 4626.5871 6052.0522 BRACKET: 0.000227403 9.31755 -100436 -160.533 22759.6 ENERGY: 279 614.2244 3290.8204 831.1385 6.6588 -7419.1353 1337.4636 0.0000 0.0000 0.0000 -1338.8295 0.0000 4711.2248 6104.0135 49881.6000 4711.2248 6104.0135 BRACKET: 0.000189369 9.31755 -100436 -160.533 2130.87 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 280 613.7702 3290.9462 831.1475 6.6614 -7418.9009 1337.5421 0.0000 0.0000 0.0000 -1338.8334 0.0000 4719.6265 6109.2274 49881.6000 4719.6265 6109.2274 BRACKET: 4.22603e-06 0.00386885 -160.533 68.6011 2130.87 ENERGY: 281 613.7547 3290.9506 831.1478 6.6615 -7418.8929 1337.5448 0.0000 0.0000 0.0000 -1338.8334 0.0000 4719.9132 6109.4054 49881.6000 4719.9132 6109.4054 BRACKET: 4.22603e-07 2.56883e-05 -160.533 -1.84424 68.6011 NEW SEARCH DIRECTION INITIAL STEP: 0.001024 GRADIENT TOLERANCE: 44.8178 ENERGY: 282 596.6322 3247.0200 824.8255 6.5335 -7438.0183 1320.1243 0.0000 0.0000 0.0000 -1442.8828 0.0000 4475.5740 5901.4868 49881.6000 4475.5740 5901.4868 ENERGY: 283 605.5382 3218.5041 820.3128 6.4102 -7457.3308 1307.7893 0.0000 0.0000 0.0000 -1498.7761 0.0000 4152.5796 5709.0212 49881.6000 4152.5796 5709.0212 ENERGY: 284 702.4631 3207.8761 816.5767 6.1776 -7496.5062 1298.5267 0.0000 0.0000 0.0000 -1464.8860 0.0000 3271.0040 5372.4620 49881.6000 3271.0040 5372.4620 BRACKET: 0.000857331 55.8934 -279953 -111071 230810 ENERGY: 285 625.4723 3208.2325 818.3291 6.3323 -7470.0201 1302.4899 0.0000 0.0000 0.0000 -1509.1639 0.0000 3899.6260 5591.9698 49881.6000 3899.6260 5591.9698 BRACKET: 0.000571554 44.2779 -111071 -362.317 230810 ENERGY: 286 630.9942 3206.9292 818.0122 6.3165 -7472.6529 1301.6664 0.0000 0.0000 0.0000 -1508.7344 0.0000 3843.1638 5568.6285 49881.6000 3843.1638 5568.6285 BRACKET: 0.000224838 10.3878 -111071 -362.317 22605.6 ENERGY: 287 626.0029 3208.0895 818.2960 6.3307 -7470.2829 1302.4034 0.0000 0.0000 0.0000 -1509.1605 0.0000 3894.0468 5589.6254 49881.6000 3894.0468 5589.6254 BRACKET: 0.000190167 10.3878 -111071 -362.317 1933.17 ENERGY: 288 625.5487 3208.2116 818.3243 6.3321 -7470.0583 1302.4774 0.0000 0.0000 0.0000 -1509.1641 0.0000 3898.8183 5591.6287 49881.6000 3898.8183 5591.6287 BRACKET: 3.8524e-06 0.00367161 -362.317 -30.4337 1933.17 NEW SEARCH DIRECTION INITIAL STEP: 0.001024 GRADIENT TOLERANCE: 43.3326 ENERGY: 289 604.2606 3175.5179 814.5742 6.3676 -7487.5526 1279.2998 0.0000 0.0000 0.0000 -1607.5325 0.0000 3942.1202 5520.7728 49881.6000 3942.1202 5520.7728 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 290 608.9834 3157.5534 812.2197 6.4065 -7505.2396 1260.6153 0.0000 0.0000 0.0000 -1659.4614 0.0000 3905.1649 5463.2714 49881.6000 3905.1649 5463.2714 ENERGY: 291 696.7550 3165.8567 811.5805 6.4946 -7541.1970 1237.6588 0.0000 0.0000 0.0000 -1622.8514 0.0000 3595.4853 5400.0763 49881.6000 3595.4853 5400.0763 BRACKET: 0.000841507 51.9289 -268004 -102131 233965 ENERGY: 292 624.6635 3153.8315 811.4566 6.4319 -7516.1275 1251.5029 0.0000 0.0000 0.0000 -1668.2410 0.0000 3843.6123 5435.7738 49881.6000 3843.6123 5435.7738 BRACKET: 0.000561005 45.3896 -102131 -384.384 233965 ENERGY: 293 629.5947 3153.7513 811.3532 6.4379 -7518.6159 1249.6779 0.0000 0.0000 0.0000 -1667.8010 0.0000 3825.5229 5430.4362 49881.6000 3825.5229 5430.4362 BRACKET: 0.000210132 8.77963 -102131 -384.384 22871.5 ENERGY: 294 625.1339 3153.8107 811.4451 6.4325 -7516.3763 1251.3162 0.0000 0.0000 0.0000 -1668.2380 0.0000 3841.8699 5435.2227 49881.6000 3841.8699 5435.2227 BRACKET: 0.000175045 8.77963 -102131 -384.384 1939.75 ENERGY: 295 624.7410 3153.8279 811.4547 6.4320 -7516.1686 1251.4720 0.0000 0.0000 0.0000 -1668.2411 0.0000 3843.3250 5435.6825 49881.6000 3843.3250 5435.6825 BRACKET: 3.89858e-06 0.00313204 -384.384 0.315269 1939.75 NEW SEARCH DIRECTION INITIAL STEP: 0.001024 GRADIENT TOLERANCE: 40.7584 ENERGY: 296 598.6601 3133.4200 808.9502 6.6333 -7530.9895 1222.8519 0.0000 0.0000 0.0000 -1760.4740 0.0000 4072.4541 5319.3174 49881.6000 4072.4541 5319.3174 ENERGY: 297 596.1907 3126.7363 806.9936 6.8440 -7545.9723 1198.4691 0.0000 0.0000 0.0000 -1810.7385 0.0000 4228.7022 5217.3132 49881.6000 4228.7022 5217.3132 ENERGY: 298 662.1683 3154.6901 804.7220 7.2931 -7576.4359 1163.0555 0.0000 0.0000 0.0000 -1784.5068 0.0000 4325.9857 5064.4397 49881.6000 4325.9857 5064.4397 BRACKET: 0.00083306 50.2645 -256650 -105281 200700 ENERGY: 299 608.2634 3130.1482 805.9625 6.9949 -7556.4158 1184.1791 0.0000 0.0000 0.0000 -1820.8678 0.0000 4294.3659 5156.1219 49881.6000 4294.3659 5156.1219 BRACKET: 0.000555373 36.361 -105281 -292.968 200700 Info: Benchmark time: 8 CPUs 0.172028 s/step 1.99107 days/ns 10720 kB memory TIMING: 300 CPU: 77.2798, 0.17203/step Wall: 77.2798, 0.17203/step, 0.0334503 hours remaining, 10720 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 300 611.8252 3131.5366 805.7963 7.0240 -7558.4054 1181.7084 0.0000 0.0000 0.0000 -1820.5150 0.0000 4302.9797 5145.4514 49881.6000 4302.9797 5145.4514 BRACKET: 0.000228057 10.1293 -105281 -292.968 19688.5 WRITING COORDINATES TO DCD FILE AT STEP 300 ENERGY: 301 608.6013 3130.2764 805.9454 6.9978 -7556.6147 1183.9286 0.0000 0.0000 0.0000 -1820.8653 0.0000 4295.2816 5155.0401 49881.6000 4295.2816 5155.0401 BRACKET: 0.000195326 10.1293 -105281 -292.968 1704.18 ENERGY: 302 608.3134 3130.1671 805.9599 6.9953 -7556.4454 1184.1418 0.0000 0.0000 0.0000 -1820.8679 0.0000 4294.5030 5155.9610 49881.6000 4294.5030 5155.9610 BRACKET: 3.63685e-06 0.00257975 -292.968 4.08229 1704.18 NEW SEARCH DIRECTION INITIAL STEP: 0.001024 GRADIENT TOLERANCE: 41.3343 ENERGY: 303 583.3091 3108.3230 803.6663 7.2634 -7570.9084 1157.0473 0.0000 0.0000 0.0000 -1911.2994 0.0000 4548.5222 4990.1056 49881.6000 4548.5222 4990.1056 ENERGY: 304 579.3144 3098.8326 802.4236 7.5428 -7585.5502 1133.9728 0.0000 0.0000 0.0000 -1963.4639 0.0000 4732.1641 4833.9606 49881.6000 4732.1641 4833.9606 ENERGY: 305 634.4641 3116.9894 803.0311 8.1345 -7615.3534 1099.5773 0.0000 0.0000 0.0000 -1953.1569 0.0000 4886.7067 4548.2762 49881.6000 4886.7067 4548.2762 BRACKET: 0.000795549 52.1646 -268800 -124667 163690 ENERGY: 306 592.8172 3100.6030 802.1854 7.7935 -7598.3589 1117.1889 0.0000 0.0000 0.0000 -1977.7710 0.0000 4833.9189 4706.1709 49881.6000 4833.9189 4706.1709 BRACKET: 0.000530366 24.6141 -124667 -46.695 163690 ENERGY: 307 595.7577 3101.5230 802.2111 7.8269 -7600.0482 1115.2036 0.0000 0.0000 0.0000 -1977.5258 0.0000 4843.3285 4689.8968 49881.6000 4843.3285 4689.8968 BRACKET: 0.000259514 14.3071 -124667 -46.695 16307.4 ENERGY: 308 593.0990 3100.6879 802.1874 7.7968 -7598.5277 1116.9881 0.0000 0.0000 0.0000 -1977.7686 0.0000 4834.9013 4704.5388 49881.6000 4834.9013 4704.5388 BRACKET: 0.000232429 14.3071 -124667 -46.695 1588.6 ENERGY: 309 592.8452 3100.6115 802.1856 7.7938 -7598.3759 1117.1688 0.0000 0.0000 0.0000 -1977.7711 0.0000 4834.0168 4706.0070 49881.6000 4834.0168 4706.0070 BRACKET: 3.00946e-06 0.00244744 -46.695 116.834 1588.6 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 310 592.8389 3100.6096 802.1855 7.7937 -7598.3721 1117.1733 0.0000 0.0000 0.0000 -1977.7711 0.0000 4833.9948 4706.0436 49881.6000 4833.9948 4706.0436 BRACKET: 3.00946e-07 4.91308e-05 -46.695 80.2028 116.834 ENERGY: 311 592.8359 3100.6087 802.1855 7.7937 -7598.3703 1117.1754 0.0000 0.0000 0.0000 -1977.7711 0.0000 4833.9842 4706.0611 49881.6000 4833.9842 4706.0611 BRACKET: 2.33531e-07 5.19706e-05 -46.695 62.6912 80.2028 ENERGY: 312 592.8341 3100.6081 802.1855 7.7937 -7598.3692 1117.1768 0.0000 0.0000 0.0000 -1977.7711 0.0000 4833.9776 4706.0720 49881.6000 4833.9776 4706.0720 BRACKET: 2.01303e-07 5.3214e-05 -46.695 51.7524 62.6912 ENERGY: 313 592.8324 3100.6076 802.1855 7.7936 -7598.3681 1117.1780 0.0000 0.0000 0.0000 -1977.7711 0.0000 4833.9717 4706.0818 49881.6000 4833.9717 4706.0818 BRACKET: 1.81173e-07 5.35494e-05 -46.695 41.908 51.7524 ENERGY: 314 592.8309 3100.6071 802.1855 7.7936 -7598.3672 1117.1791 0.0000 0.0000 0.0000 -1977.7710 0.0000 4833.9669 4706.0913 49881.6000 4833.9669 4706.0913 BRACKET: 3.44229e-08 5.56514e-05 33.0453 41.908 51.7524 NEW SEARCH DIRECTION INITIAL STEP: 0.001024 GRADIENT TOLERANCE: 41.725 ENERGY: 315 574.1366 3068.2849 801.8916 7.9633 -7614.1203 1095.8232 0.0000 0.0000 0.0000 -2066.0207 0.0000 4886.5411 4535.0862 49881.6000 4886.5411 4535.0862 ENERGY: 316 574.6484 3048.6864 802.7583 8.1375 -7630.0585 1078.4212 0.0000 0.0000 0.0000 -2117.4066 0.0000 4868.9861 4372.4925 49881.6000 4868.9861 4372.4925 ENERGY: 317 633.0522 3047.7950 808.0199 8.4995 -7662.4747 1055.2515 0.0000 0.0000 0.0000 -2109.8566 0.0000 4622.4707 4070.9943 49881.6000 4622.4707 4070.9943 BRACKET: 0.000767416 51.3859 -272849 -128965 158569 ENERGY: 318 591.3945 3041.9585 804.5337 8.2977 -7644.5133 1066.1198 0.0000 0.0000 0.0000 -2132.2090 0.0000 4793.3187 4233.4082 49881.6000 4793.3187 4233.4082 BRACKET: 0.000511611 22.3524 -128965 -23.78 158569 NEW SEARCH DIRECTION INITIAL STEP: 0.001024 GRADIENT TOLERANCE: 40.612 ENERGY: 319 573.7984 3009.3692 803.5957 8.2493 -7660.6297 1048.2496 0.0000 0.0000 0.0000 -2217.3675 0.0000 4570.7259 4087.3626 49881.6000 4570.7259 4087.3626 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 320 574.0470 2989.2452 803.2470 8.2098 -7676.9396 1033.6308 0.0000 0.0000 0.0000 -2268.5597 0.0000 4278.4076 3942.8690 49881.6000 4278.4076 3942.8690 ENERGY: 321 628.3375 2986.4890 804.3302 8.1566 -7710.1325 1014.0580 0.0000 0.0000 0.0000 -2268.7613 0.0000 3484.0025 3658.1548 49881.6000 3484.0025 3658.1548 ENERGY: 322 956.8971 3131.6274 813.6442 8.1450 -7778.7266 1013.9456 0.0000 0.0000 0.0000 -1854.4673 0.0000 1056.6040 3112.3577 49881.6000 1056.6040 3112.3577 BRACKET: 0.00150906 414.294 -135967 135601 691927 ENERGY: 323 592.2716 2981.6063 803.4927 8.1789 -7693.4917 1022.2081 0.0000 0.0000 0.0000 -2285.7342 0.0000 3915.0105 3799.3589 49881.6000 3915.0105 3799.3589 BRACKET: 0.000503021 17.1745 -135967 -100.579 135601 ENERGY: 324 595.0707 2981.5343 803.5498 8.1763 -7695.1471 1021.2493 0.0000 0.0000 0.0000 -2285.5667 0.0000 3875.0436 3785.1749 49881.6000 3875.0436 3785.1749 BRACKET: 0.000277328 17.1745 -135967 -100.579 13436.6 ENERGY: 325 592.5435 2981.5935 803.4981 8.1786 -7693.6573 1022.1108 0.0000 0.0000 0.0000 -2285.7329 0.0000 3911.0435 3797.9383 49881.6000 3911.0435 3797.9383 BRACKET: 0.000254759 17.1745 -135967 -100.579 1252.85 ENERGY: 326 592.2987 2981.6049 803.4932 8.1789 -7693.5083 1022.1983 0.0000 0.0000 0.0000 -2285.7342 0.0000 3914.6142 3799.2169 49881.6000 3914.6142 3799.2169 BRACKET: 2.50769e-06 0.00131774 -100.579 34.7599 1252.85 NEW SEARCH DIRECTION INITIAL STEP: 0.002048 GRADIENT TOLERANCE: 41.3581 ENERGY: 327 569.5820 2942.2368 795.9946 7.7048 -7724.3369 985.5912 0.0000 0.0000 0.0000 -2423.2275 0.0000 3193.9710 3508.9319 49881.6000 3193.9710 3508.9319 ENERGY: 328 614.6282 2948.1302 791.3791 7.2775 -7755.8861 959.7535 0.0000 0.0000 0.0000 -2434.7176 0.0000 2198.6052 3204.2519 49881.6000 2198.6052 3204.2519 ENERGY: 329 916.3299 3096.1268 790.4382 6.5544 -7821.0474 941.8154 0.0000 0.0000 0.0000 -2069.7826 0.0000 -611.3356 2567.5054 49881.6000 -611.3356 2567.5054 BRACKET: 0.00145067 364.935 -154659 107916 651762 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 330 587.8687 2940.2351 792.9267 7.4471 -7742.8765 969.0256 0.0000 0.0000 0.0000 -2445.3732 0.0000 2639.6268 3330.6316 49881.6000 2639.6268 3330.6316 BRACKET: 0.000483555 22.1457 -154659 -248.766 107916 ENERGY: 331 590.0229 2940.6820 792.7506 7.4298 -7744.1726 968.0157 0.0000 0.0000 0.0000 -2445.2715 0.0000 2597.5919 3318.0817 49881.6000 2597.5919 3318.0817 BRACKET: 0.000305222 22.1457 -154659 -248.766 10529 ENERGY: 332 588.0789 2940.2764 792.9089 7.4453 -7743.0064 968.9238 0.0000 0.0000 0.0000 -2445.3731 0.0000 2635.4399 3329.3735 49881.6000 2635.4399 3329.3735 BRACKET: 0.000287389 22.1457 -154659 -248.766 828.676 ENERGY: 333 587.9494 2940.2509 792.9199 7.4464 -7742.9266 968.9864 0.0000 0.0000 0.0000 -2445.3736 0.0000 2638.0148 3330.1460 49881.6000 2638.0148 3330.1460 BRACKET: 1.98148e-06 0.000509507 -248.766 165.79 828.676 ENERGY: 334 587.9390 2940.2489 792.9208 7.4465 -7742.9202 968.9915 0.0000 0.0000 0.0000 -2445.3736 0.0000 2638.2231 3330.2084 49881.6000 2638.2231 3330.2084 BRACKET: 7.62374e-07 0.000370244 -248.766 112.135 165.79 ENERGY: 335 587.9319 2940.2475 792.9214 7.4466 -7742.9156 968.9949 0.0000 0.0000 0.0000 -2445.3734 0.0000 2638.3654 3330.2527 49881.6000 2638.3654 3330.2527 BRACKET: 1.65049e-07 0.000214048 76.0314 112.135 165.79 ENERGY: 336 587.9383 2940.2487 792.9208 7.4465 -7742.9198 968.9918 0.0000 0.0000 0.0000 -2445.3736 0.0000 2638.2371 3330.2126 49881.6000 2638.2371 3330.2126 BRACKET: 6.63695e-08 0.000216112 76.0314 108.526 112.135 ENERGY: 337 587.9376 2940.2486 792.9209 7.4465 -7742.9194 968.9921 0.0000 0.0000 0.0000 -2445.3736 0.0000 2638.2497 3330.2164 49881.6000 2638.2497 3330.2164 BRACKET: 5.97325e-08 0.000217667 76.0314 105.278 108.526 ENERGY: 338 587.9371 2940.2485 792.9209 7.4465 -7742.9190 968.9924 0.0000 0.0000 0.0000 -2445.3736 0.0000 2638.2610 3330.2198 49881.6000 2638.2610 3330.2198 BRACKET: 5.37593e-08 0.000218578 76.0314 102.355 105.278 ENERGY: 339 587.9366 2940.2484 792.9210 7.4465 -7742.9187 968.9927 0.0000 0.0000 0.0000 -2445.3736 0.0000 2638.2712 3330.2229 49881.6000 2638.2712 3330.2229 BRACKET: 1.02143e-08 9.10878e-07 99.7239 102.355 105.278 NEW SEARCH DIRECTION INITIAL STEP: 0.002048 GRADIENT TOLERANCE: 44.4429 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 340 555.8696 2902.9991 784.6216 6.9045 -7772.3179 934.0331 0.0000 0.0000 0.0000 -2587.8900 0.0000 2052.5932 2947.8366 49881.6000 2052.5932 2947.8366 ENERGY: 341 588.2534 2906.7608 780.3452 6.4018 -7802.3940 910.6953 0.0000 0.0000 0.0000 -2609.9374 0.0000 1198.9765 2564.6804 49881.6000 1198.9765 2564.6804 ENERGY: 342 852.1502 3037.3738 783.9558 5.5180 -7864.4706 902.2664 0.0000 0.0000 0.0000 -2283.2064 0.0000 -1294.6534 1828.4397 49881.6000 -1294.6534 1828.4397 BRACKET: 0.00136573 326.731 -181320 85234.7 637778 ENERGY: 343 570.8664 2901.1093 781.2699 6.5577 -7792.7328 916.8331 0.0000 0.0000 0.0000 -2616.0964 0.0000 1500.0173 2686.5209 49881.6000 1500.0173 2686.5209 BRACKET: 0.000455242 28.2064 -181320 -268.902 85234.7 ENERGY: 344 572.3061 2901.4869 781.1589 6.5420 -7793.6952 916.1635 0.0000 0.0000 0.0000 -2616.0378 0.0000 1471.1320 2674.3217 49881.6000 1471.1320 2674.3217 BRACKET: 0.000324609 28.2064 -181320 -268.902 8257.28 ENERGY: 345 571.0074 2901.1452 781.2586 6.5562 -7792.8292 916.7655 0.0000 0.0000 0.0000 -2616.0963 0.0000 1497.1383 2685.2983 49881.6000 1497.1383 2685.2983 BRACKET: 0.000311546 28.2064 -181320 -268.902 583.503 ENERGY: 346 570.9319 2901.1260 781.2647 6.5570 -7792.7776 916.8016 0.0000 0.0000 0.0000 -2616.0964 0.0000 1498.6786 2685.9528 49881.6000 1498.6786 2685.9528 BRACKET: 1.45148e-06 9.24421e-05 -268.902 127.777 583.503 ENERGY: 347 570.9130 2901.1212 781.2662 6.5572 -7792.7647 916.8107 0.0000 0.0000 0.0000 -2616.0964 0.0000 1499.0645 2686.1165 49881.6000 1499.0645 2686.1165 BRACKET: 6.75485e-07 7.49423e-05 -268.902 13.426 127.777 NEW SEARCH DIRECTION INITIAL STEP: 0.002048 GRADIENT TOLERANCE: 46.9449 ENERGY: 348 535.1067 2852.4934 776.8780 6.3726 -7822.2169 894.0244 0.0000 0.0000 0.0000 -2757.3418 0.0000 1068.1744 2205.7142 49881.6000 1068.1744 2205.7142 ENERGY: 349 568.2979 2846.0039 775.8780 6.2199 -7852.3220 883.4502 0.0000 0.0000 0.0000 -2772.4721 0.0000 352.6417 1730.5888 49881.6000 352.6417 1730.5888 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 350 843.3698 2960.0841 784.4392 6.0033 -7914.4100 904.7806 0.0000 0.0000 0.0000 -2415.7331 0.0000 -1899.2185 849.4811 49881.6000 -1899.2185 849.4811 BRACKET: 0.00130354 356.739 -180412 111486 715293 ENERGY: 351 547.5217 2843.4973 775.8525 6.2745 -7840.7782 885.9607 0.0000 0.0000 0.0000 -2781.6716 0.0000 658.3475 1910.2574 49881.6000 658.3475 1910.2574 BRACKET: 0.000434515 24.3298 -180412 -242.281 111486 ENERGY: 352 549.1485 2843.4719 775.8323 6.2688 -7841.9283 885.6236 0.0000 0.0000 0.0000 -2781.5831 0.0000 629.6007 1892.1997 49881.6000 629.6007 1892.1997 BRACKET: 0.00028552 24.3298 -180412 -242.281 10897.9 ENERGY: 353 547.6798 2843.4920 775.8502 6.2739 -7840.8934 885.9261 0.0000 0.0000 0.0000 -2781.6713 0.0000 655.4886 1908.4484 49881.6000 655.4886 1908.4484 BRACKET: 0.00027062 24.3298 -180412 -242.281 871.446 ENERGY: 354 547.5674 2843.4957 775.8518 6.2743 -7840.8116 885.9507 0.0000 0.0000 0.0000 -2781.6717 0.0000 657.5196 1909.7333 49881.6000 657.5196 1909.7333 BRACKET: 1.6555e-06 0.00037737 -242.281 80.4626 871.446 ENERGY: 355 547.5603 2843.4960 775.8519 6.2743 -7840.8064 885.9522 0.0000 0.0000 0.0000 -2781.6717 0.0000 657.6474 1909.8141 49881.6000 657.6474 1909.8141 BRACKET: 4.79751e-07 8.69419e-05 -242.281 30.6396 80.4626 NEW SEARCH DIRECTION INITIAL STEP: 0.002048 GRADIENT TOLERANCE: 43.0239 ENERGY: 356 518.8194 2788.8810 772.8793 6.5792 -7869.1224 870.8449 0.0000 0.0000 0.0000 -2911.1185 0.0000 397.9794 1579.2167 49881.6000 397.9794 1579.2167 ENERGY: 357 560.3895 2776.1887 771.5454 6.9164 -7898.0284 866.3947 0.0000 0.0000 0.0000 -2916.5936 0.0000 -145.2680 1247.9658 49881.6000 -145.2680 1247.9658 ENERGY: 358 856.1408 2877.0687 773.9993 7.6794 -7957.5166 895.9751 0.0000 0.0000 0.0000 -2546.6534 0.0000 -2045.3644 647.6081 49881.6000 -2045.3644 647.6081 BRACKET: 0.00133258 369.94 -152344 128406 710608 ENERGY: 359 532.7028 2776.7723 771.9471 6.7587 -7884.7713 867.0240 0.0000 0.0000 0.0000 -2929.5663 0.0000 137.2610 1398.3915 49881.6000 137.2610 1398.3915 BRACKET: 0.000444194 18.4478 -152344 -199.984 128406 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 360 534.8124 2776.3206 771.8912 6.7741 -7886.0911 866.8527 0.0000 0.0000 0.0000 -2929.4400 0.0000 111.6189 1383.2773 49881.6000 111.6189 1383.2773 BRACKET: 0.000261814 18.4478 -152344 -199.984 12615.6 ENERGY: 361 532.9072 2776.7232 771.9413 6.7602 -7884.9029 867.0058 0.0000 0.0000 0.0000 -2929.5650 0.0000 134.7264 1396.8829 49881.6000 134.7264 1396.8829 BRACKET: 0.000243576 18.4478 -152344 -199.984 1081.17 ENERGY: 362 532.7273 2776.7664 771.9464 6.7589 -7884.7871 867.0218 0.0000 0.0000 0.0000 -2929.5663 0.0000 136.9566 1398.2100 49881.6000 136.9566 1398.2100 BRACKET: 2.02645e-06 0.00131664 -199.984 -46.1874 1081.17 ENERGY: 363 532.7452 2776.7621 771.9459 6.7590 -7884.7987 867.0202 0.0000 0.0000 0.0000 -2929.5663 0.0000 136.7336 1398.0771 49881.6000 136.7336 1398.0771 BRACKET: 4.2159e-07 3.40066e-05 -199.984 -46.1874 66.5415 ENERGY: 364 532.7291 2776.7660 771.9463 6.7589 -7884.7883 867.0217 0.0000 0.0000 0.0000 -2929.5663 0.0000 136.9343 1398.1966 49881.6000 136.9343 1398.1966 BRACKET: 2.61104e-07 3.40066e-05 -199.984 -46.1874 -34.9141 NEW SEARCH DIRECTION INITIAL STEP: 0.002048 GRADIENT TOLERANCE: 40.1898 ENERGY: 365 507.0252 2728.1620 768.9899 7.2523 -7911.6337 847.2484 0.0000 0.0000 0.0000 -3052.9559 0.0000 111.2280 1424.5320 49881.6000 111.2280 1424.5320 ENERGY: 366 542.6602 2718.6792 769.0447 7.7719 -7939.0488 837.8294 0.0000 0.0000 0.0000 -3063.0635 0.0000 -174.3259 1453.0973 49881.6000 -174.3259 1453.0973 ENERGY: 367 800.3716 2817.3395 778.9971 8.8843 -7995.5358 857.4428 0.0000 0.0000 0.0000 -2732.5006 0.0000 -1483.3370 1600.6029 49881.6000 -1483.3370 1600.6029 BRACKET: 0.0013404 330.563 -150021 105633 641420 ENERGY: 368 520.5410 2717.8424 768.6440 7.5548 -7927.6915 840.3685 0.0000 0.0000 0.0000 -3072.7407 0.0000 -25.7622 1440.0942 49881.6000 -25.7622 1440.0942 BRACKET: 0.000446799 19.7849 -150021 -285.391 105633 ENERGY: 369 522.2831 2717.6272 768.6599 7.5764 -7928.8228 840.0276 0.0000 0.0000 0.0000 -3072.6487 0.0000 -38.6798 1441.2900 49881.6000 -38.6798 1441.2900 BRACKET: 0.000281203 19.7849 -150021 -285.391 10261.3 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 370 520.7106 2717.8179 768.6453 7.5570 -7927.8046 840.3336 0.0000 0.0000 0.0000 -3072.7403 0.0000 -27.0349 1440.2125 49881.6000 -27.0349 1440.2125 BRACKET: 0.000264644 19.7849 -150021 -285.391 768.867 ENERGY: 371 520.5876 2717.8356 768.6443 7.5554 -7927.7225 840.3589 0.0000 0.0000 0.0000 -3072.7407 0.0000 -26.1109 1440.1280 49881.6000 -26.1109 1440.1280 BRACKET: 0.00026331 19.7849 -150021 -285.391 4.84806 NEW SEARCH DIRECTION INITIAL STEP: 0.002048 GRADIENT TOLERANCE: 41.2617 ENERGY: 372 490.6202 2675.1254 766.7884 7.9194 -7953.6453 814.9666 0.0000 0.0000 0.0000 -3198.2254 0.0000 196.4218 1673.0616 49881.6000 196.4218 1673.0616 ENERGY: 373 515.0178 2669.1493 767.7151 8.3060 -7980.0935 800.8606 0.0000 0.0000 0.0000 -3219.0448 0.0000 173.9030 1915.7405 49881.6000 173.9030 1915.7405 ENERGY: 374 731.6329 2768.2677 778.4314 9.1457 -8034.5099 810.6336 0.0000 0.0000 0.0000 -2936.3985 0.0000 -583.9187 2477.4565 49881.6000 -583.9187 2477.4565 BRACKET: 0.00128931 282.646 -170890 74880.7 589090 ENERGY: 375 501.8133 2667.0680 767.1315 8.1862 -7972.0093 803.9067 0.0000 0.0000 0.0000 -3223.9035 0.0000 206.4065 1840.5276 49881.6000 206.4065 1840.5276 BRACKET: 0.000429771 25.6781 -170890 -310.506 74880.7 ENERGY: 376 502.9052 2667.1231 767.1779 8.1981 -7972.8156 803.5526 0.0000 0.0000 0.0000 -3223.8587 0.0000 204.1577 1847.9773 49881.6000 204.1577 1847.9773 BRACKET: 0.000312342 25.6781 -170890 -310.506 7183.38 ENERGY: 377 501.9202 2667.0720 767.1361 8.1874 -7972.0898 803.8708 0.0000 0.0000 0.0000 -3223.9033 0.0000 206.1927 1841.2730 49881.6000 206.1927 1841.2730 BRACKET: 0.0003006 25.6781 -170890 -310.506 438.643 ENERGY: 378 501.8497 2667.0694 767.1331 8.1866 -7972.0366 803.8944 0.0000 0.0000 0.0000 -3223.9035 0.0000 206.3347 1840.7822 49881.6000 206.3347 1840.7822 BRACKET: 0.000299739 25.6781 -170890 -310.506 -55.4415 ENERGY: 379 501.8284 2667.0686 767.1322 8.1864 -7972.0207 803.9016 0.0000 0.0000 0.0000 -3223.9035 0.0000 206.3765 1840.6328 49881.6000 206.3765 1840.6328 BRACKET: 4.44241e-07 6.2595e-05 -310.506 -204.748 -55.4415 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 380 501.8333 2667.0688 767.1324 8.1864 -7972.0243 803.9000 0.0000 0.0000 0.0000 -3223.9035 0.0000 206.3676 1840.6679 49881.6000 206.3676 1840.6679 BRACKET: 2.43964e-07 8.66779e-05 -310.506 -204.748 -170.432 ENERGY: 381 501.8289 2667.0686 767.1322 8.1864 -7972.0210 803.9014 0.0000 0.0000 0.0000 -3223.9035 0.0000 206.3755 1840.6363 49881.6000 206.3755 1840.6363 BRACKET: 1.90179e-07 3.42006e-05 -310.506 -204.748 -201.317 ENERGY: 382 501.8285 2667.0686 767.1322 8.1864 -7972.0207 803.9016 0.0000 0.0000 0.0000 -3223.9035 0.0000 206.3763 1840.6334 49881.6000 206.3763 1840.6334 BRACKET: 1.85158e-07 3.42006e-05 -310.506 -204.748 -204.2 ENERGY: 383 501.8284 2667.0686 767.1322 8.1864 -7972.0207 803.9016 0.0000 0.0000 0.0000 -3223.9035 0.0000 206.3764 1840.6329 49881.6000 206.3764 1840.6329 BRACKET: 1.84299e-07 3.42006e-05 -310.506 -204.748 -204.693 ENERGY: 384 501.8284 2667.0686 767.1322 8.1864 -7972.0207 803.9016 0.0000 0.0000 0.0000 -3223.9035 0.0000 206.3765 1840.6329 49881.6000 206.3765 1840.6329 BRACKET: 9.54713e-11 8.62163e-07 -204.748 -204.742 -204.693 NEW SEARCH DIRECTION INITIAL STEP: 0.002048 GRADIENT TOLERANCE: 44.763 ENERGY: 385 478.0325 2619.8241 762.9711 8.2947 -7997.7805 777.5490 0.0000 0.0000 0.0000 -3351.1090 0.0000 609.4775 1950.3701 49881.6000 609.4775 1950.3701 ENERGY: 386 513.4484 2609.8825 761.3364 8.4198 -8024.0521 761.8234 0.0000 0.0000 0.0000 -3369.1416 0.0000 739.4580 2058.1793 49881.6000 739.4580 2058.1793 ENERGY: 387 769.1852 2702.6957 765.3566 8.7193 -8078.0386 764.8366 0.0000 0.0000 0.0000 -3067.2451 0.0000 193.1782 2293.2828 49881.6000 193.1782 2293.2828 BRACKET: 0.00121513 301.896 -180003 91927.3 660154 ENERGY: 388 494.8168 2609.0523 761.6087 8.3758 -8015.1478 765.9122 0.0000 0.0000 0.0000 -3375.3820 0.0000 726.0567 2021.8439 49881.6000 726.0567 2021.8439 BRACKET: 0.000405042 24.273 -180003 -327.007 91927.3 ENERGY: 389 496.3715 2608.9440 761.5688 8.3801 -8016.0362 765.4474 0.0000 0.0000 0.0000 -3375.3243 0.0000 728.7782 2025.4658 49881.6000 728.7782 2025.4658 BRACKET: 0.000282244 24.273 -180003 -327.007 8865.23 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 390 494.9692 2609.0396 761.6046 8.3763 -8015.2365 765.8651 0.0000 0.0000 0.0000 -3375.3818 0.0000 726.3440 2022.2073 49881.6000 726.3440 2022.2073 BRACKET: 0.000269964 24.273 -180003 -327.007 591.911 ENERGY: 391 494.8651 2609.0482 761.6074 8.3760 -8015.1759 765.8972 0.0000 0.0000 0.0000 -3375.3821 0.0000 726.1484 2021.9594 49881.6000 726.1484 2021.9594 BRACKET: 1.36442e-06 0.000303278 -327.007 -34.969 591.911 NEW SEARCH DIRECTION INITIAL STEP: 0.002048 GRADIENT TOLERANCE: 42.3073 ENERGY: 392 485.1339 2552.0565 758.8491 8.2212 -8039.5007 740.2677 0.0000 0.0000 0.0000 -3494.9722 0.0000 1186.3495 1841.3728 49881.6000 1186.3495 1841.3728 ENERGY: 393 531.2248 2533.3636 759.4515 8.0844 -8064.2559 724.8018 0.0000 0.0000 0.0000 -3507.3298 0.0000 1378.3299 1659.6288 49881.6000 1378.3299 1659.6288 ENERGY: 394 790.4533 2612.6410 769.8774 7.8642 -8115.0084 728.7711 0.0000 0.0000 0.0000 -3205.4014 0.0000 984.3263 1335.6741 49881.6000 984.3263 1335.6741 BRACKET: 0.00122845 301.928 -161217 101193 641147 ENERGY: 395 506.9029 2535.9973 758.8348 8.1350 -8054.6720 729.5075 0.0000 0.0000 0.0000 -3515.2945 0.0000 1335.8326 1729.2918 49881.6000 1335.8326 1729.2918 BRACKET: 0.000409485 20.3222 -161217 -139.216 101193 ENERGY: 396 508.9651 2535.4758 758.8751 8.1298 -8055.6280 728.9650 0.0000 0.0000 0.0000 -3515.2172 0.0000 1341.8419 1722.2887 49881.6000 1341.8419 1722.2887 BRACKET: 0.000267546 20.3222 -161217 -139.216 9974.16 ENERGY: 397 507.1054 2535.9426 758.8386 8.1345 -8054.7675 729.4526 0.0000 0.0000 0.0000 -3515.2938 0.0000 1336.4520 1728.5919 49881.6000 1336.4520 1728.5919 BRACKET: 0.000253352 20.3222 -161217 -139.216 871.963 ENERGY: 398 506.9290 2535.9902 758.8353 8.1349 -8054.6842 729.5004 0.0000 0.0000 0.0000 -3515.2944 0.0000 1335.9139 1729.2025 49881.6000 1335.9139 1729.2025 BRACKET: 0.000251979 20.3222 -161217 -139.216 -8.64469 NEW SEARCH DIRECTION INITIAL STEP: 0.002048 GRADIENT TOLERANCE: 42.5381 ENERGY: 399 488.7864 2476.6000 759.6074 7.9280 -8079.1046 709.1369 0.0000 0.0000 0.0000 -3637.0459 0.0000 1612.5310 1410.7823 49881.6000 1612.5310 1410.7823 TIMING: 400 CPU: 94.5644, 0.172846/step Wall: 94.5644, 0.172846/step, 0.0288077 hours remaining, 10752 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 400 515.1365 2455.5597 762.3512 7.7541 -8103.9120 700.2868 0.0000 0.0000 0.0000 -3662.8236 0.0000 1637.1886 1108.0851 49881.6000 1637.1886 1108.0851 WRITING COORDINATES TO DCD FILE AT STEP 400 ENERGY: 401 697.3964 2530.3310 773.5120 7.5024 -8154.6421 723.3970 0.0000 0.0000 0.0000 -3422.5032 0.0000 969.4781 611.8415 49881.6000 969.4781 611.8415 BRACKET: 0.00119892 240.32 -184421 55626.7 551511 ENERGY: 402 505.1608 2456.9936 761.5435 7.7915 -8098.1348 701.2539 0.0000 0.0000 0.0000 -3665.3916 0.0000 1653.5059 1176.1966 49881.6000 1653.5059 1176.1966 BRACKET: 0.000399641 28.3457 -184421 -96.0416 55626.7 ENERGY: 403 506.0540 2456.7567 761.6197 7.7876 -8098.7116 701.1269 0.0000 0.0000 0.0000 -3665.3667 0.0000 1652.4660 1169.3236 49881.6000 1652.4660 1169.3236 BRACKET: 0.000316365 28.3457 -184421 -96.0416 5469.47 ENERGY: 404 505.2490 2456.9689 761.5511 7.7911 -8098.1926 701.2409 0.0000 0.0000 0.0000 -3665.3915 0.0000 1653.4066 1175.5075 49881.6000 1653.4066 1175.5075 BRACKET: 0.000308038 28.3457 -184421 -96.0416 460.463 ENERGY: 405 505.1896 2456.9855 761.5460 7.7913 -8098.1536 701.2496 0.0000 0.0000 0.0000 -3665.3916 0.0000 1653.4740 1175.9721 49881.6000 1653.4740 1175.9721 BRACKET: 9.25285e-07 4.92939e-05 -96.0416 85.595 460.463 ENERGY: 406 505.1762 2456.9892 761.5449 7.7914 -8098.1449 701.2516 0.0000 0.0000 0.0000 -3665.3916 0.0000 1653.4888 1176.0762 49881.6000 1653.4888 1176.0762 BRACKET: 3.02012e-07 6.77841e-06 -96.0416 1.38614 85.595 NEW SEARCH DIRECTION INITIAL STEP: 0.002048 GRADIENT TOLERANCE: 43.7148 ENERGY: 407 473.1525 2403.5332 763.2101 7.7912 -8122.8167 692.0523 0.0000 0.0000 0.0000 -3783.0775 0.0000 1441.6321 898.1615 49881.6000 1441.6321 898.1615 ENERGY: 408 492.0177 2388.8582 766.9153 7.8488 -8147.9300 695.4769 0.0000 0.0000 0.0000 -3796.8132 0.0000 975.7538 641.8020 49881.6000 975.7538 641.8020 ENERGY: 409 685.1970 2476.9273 780.0710 8.1322 -8199.4474 749.0644 0.0000 0.0000 0.0000 -3500.0554 0.0000 -667.6800 282.7454 49881.6000 -667.6800 282.7454 BRACKET: 0.00116158 296.758 -170428 100595 675484 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 410 479.1151 2389.7447 765.3137 7.8208 -8138.5966 692.6316 0.0000 0.0000 0.0000 -3803.9707 0.0000 1176.9125 732.9526 49881.6000 1176.9125 732.9526 BRACKET: 0.000387192 20.8932 -170428 -390.982 100595 ENERGY: 411 480.0918 2389.4161 765.4618 7.8233 -8139.5276 692.8299 0.0000 0.0000 0.0000 -3803.9047 0.0000 1158.3053 723.6161 49881.6000 1158.3053 723.6161 BRACKET: 0.000258381 20.8932 -170428 -390.982 9658.55 ENERGY: 412 479.2096 2389.7094 765.3284 7.8211 -8138.6896 692.6505 0.0000 0.0000 0.0000 -3803.9706 0.0000 1175.0673 732.0172 49881.6000 1175.0673 732.0172 BRACKET: 0.0002455 20.8932 -170428 -390.982 613.531 ENERGY: 413 479.1524 2389.7307 765.3195 7.8209 -8138.6334 692.6390 0.0000 0.0000 0.0000 -3803.9709 0.0000 1176.1829 732.5823 49881.6000 1176.1829 732.5823 BRACKET: 1.43123e-06 0.000306057 -390.982 6.17726 613.531 NEW SEARCH DIRECTION INITIAL STEP: 0.002048 GRADIENT TOLERANCE: 36.7249 ENERGY: 414 456.2270 2335.7907 766.5375 8.0868 -8159.4781 687.8655 0.0000 0.0000 0.0000 -3904.9707 0.0000 570.7663 549.6695 49881.6000 570.7663 549.6695 ENERGY: 415 488.5473 2317.5161 770.4225 8.4225 -8180.7241 693.3417 0.0000 0.0000 0.0000 -3902.4740 0.0000 -261.1842 379.5441 49881.6000 -261.1842 379.5441 BRACKET: 0.000828236 101 -367249 -119839 132973 ENERGY: 416 464.6479 2322.6412 768.0561 8.2380 -8169.5417 689.1255 0.0000 0.0000 0.0000 -3916.8330 0.0000 202.6064 466.3983 49881.6000 202.6064 466.3983 BRACKET: 0.000414118 14.359 -119839 -305.166 132973 ENERGY: 417 466.3447 2321.6879 768.2600 8.2556 -8170.6556 689.4110 0.0000 0.0000 0.0000 -3916.6965 0.0000 158.9684 457.4517 49881.6000 158.9684 457.4517 BRACKET: 0.000218839 11.8623 -119839 -305.166 12936.6 ENERGY: 418 464.8107 2322.5415 768.0762 8.2397 -8169.6534 689.1527 0.0000 0.0000 0.0000 -3916.8326 0.0000 198.2670 465.4983 49881.6000 198.2670 465.4983 BRACKET: 0.000199311 11.8623 -119839 -305.166 1018.23 ENERGY: 419 464.6983 2322.6101 768.0623 8.2385 -8169.5766 689.1339 0.0000 0.0000 0.0000 -3916.8334 0.0000 201.2560 466.1165 49881.6000 201.2560 466.1165 BRACKET: 2.16977e-06 0.000771861 -305.166 106.3 1018.23 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 420 464.6933 2322.6132 768.0617 8.2385 -8169.5731 689.1331 0.0000 0.0000 0.0000 -3916.8334 0.0000 201.3908 466.1445 49881.6000 201.3908 466.1445 BRACKET: 1.56261e-06 0.000771861 65.1545 106.3 1018.23 ENERGY: 421 464.6965 2322.6113 768.0621 8.2385 -8169.5753 689.1336 0.0000 0.0000 0.0000 -3916.8334 0.0000 201.3051 466.1267 49881.6000 201.3051 466.1267 BRACKET: 6.7462e-08 6.60274e-06 65.1545 91.2816 106.3 ENERGY: 422 464.6959 2322.6116 768.0620 8.2385 -8169.5749 689.1335 0.0000 0.0000 0.0000 -3916.8334 0.0000 201.3212 466.1301 49881.6000 201.3212 466.1301 BRACKET: 3.2591e-08 1.00448e-05 86.4225 91.2816 106.3 ENERGY: 423 464.6964 2322.6113 768.0621 8.2385 -8169.5753 689.1336 0.0000 0.0000 0.0000 -3916.8334 0.0000 201.3069 466.1271 49881.6000 201.3069 466.1271 BRACKET: 2.54209e-08 1.06411e-05 90.795 91.2816 106.3 ENERGY: 424 464.6965 2322.6113 768.0621 8.2385 -8169.5753 689.1336 0.0000 0.0000 0.0000 -3916.8334 0.0000 201.3053 466.1267 49881.6000 201.3053 466.1267 BRACKET: 7.96669e-10 1.25879e-05 90.795 91.2331 91.2816 ENERGY: 425 464.6965 2322.6113 768.0621 8.2385 -8169.5753 689.1336 0.0000 0.0000 0.0000 -3916.8334 0.0000 201.3055 466.1268 49881.6000 201.3055 466.1268 BRACKET: 7.17002e-10 1.34458e-05 90.795 91.1895 91.2331 NEW SEARCH DIRECTION INITIAL STEP: 0.001024 GRADIENT TOLERANCE: 32.3454 ENERGY: 426 454.8937 2289.0175 768.5638 8.3749 -8178.4865 682.8846 0.0000 0.0000 0.0000 -3974.7519 0.0000 -107.4489 367.3083 49881.6000 -107.4489 367.3083 ENERGY: 427 456.5261 2263.6717 769.9659 8.5180 -8187.4982 679.0857 0.0000 0.0000 0.0000 -4009.7309 0.0000 -464.3719 274.5211 49881.6000 -464.3719 274.5211 ENERGY: 428 494.6788 2237.6855 775.5038 8.8241 -8205.8127 679.2347 0.0000 0.0000 0.0000 -4009.8858 0.0000 -1320.5726 111.2131 49881.6000 -1320.5726 111.2131 ENERGY: 429 716.1176 2284.1490 797.7384 9.5144 -8243.5850 714.5081 0.0000 0.0000 0.0000 -3721.5575 0.0000 -3581.8063 -85.3234 49881.6000 -3581.8063 -85.3234 BRACKET: 0.00128595 288.328 -109336 109550 568687 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 430 469.7950 2246.5221 772.2856 8.6682 -8196.6382 677.8314 0.0000 0.0000 0.0000 -4021.5359 0.0000 -870.3604 188.4890 49881.6000 -870.3604 188.4890 BRACKET: 0.00042865 11.805 -109336 -233.355 109550 ENERGY: 431 471.7556 2245.2708 772.5663 8.6835 -8197.5512 677.8508 0.0000 0.0000 0.0000 -4021.4241 0.0000 -913.2868 180.3754 49881.6000 -913.2868 180.3754 BRACKET: 0.000236392 11.805 -109336 -233.355 10678.9 ENERGY: 432 469.9858 2246.3933 772.3132 8.6698 -8196.7294 677.8321 0.0000 0.0000 0.0000 -4021.5351 0.0000 -874.6312 187.6750 49881.6000 -874.6312 187.6750 BRACKET: 0.000217166 11.805 -109336 -233.355 857.234 ENERGY: 433 469.8321 2246.4969 772.2910 8.6685 -8196.6560 677.8315 0.0000 0.0000 0.0000 -4021.5359 0.0000 -871.1925 188.3303 49881.6000 -871.1925 188.3303 BRACKET: 2.1362e-06 0.00080072 -233.355 -20.7661 857.234 NEW SEARCH DIRECTION INITIAL STEP: 0.002048 GRADIENT TOLERANCE: 32.7001 ENERGY: 434 463.3420 2191.4048 775.7487 8.7444 -8215.6536 662.7858 0.0000 0.0000 0.0000 -4113.6280 0.0000 -1418.7739 -96.0934 49881.6000 -1418.7739 -96.0934 ENERGY: 435 497.3123 2170.1779 782.0857 8.8271 -8235.0871 658.8938 0.0000 0.0000 0.0000 -4117.7903 0.0000 -2146.9632 -339.8149 49881.6000 -2146.9632 -339.8149 ENERGY: 436 691.5289 2228.9057 803.2554 9.0117 -8275.2396 686.1530 0.0000 0.0000 0.0000 -3856.3850 0.0000 -4138.0754 -689.8337 49881.6000 -4138.0754 -689.8337 BRACKET: 0.00124609 261.405 -116222 96691.1 536662 ENERGY: 437 476.8480 2175.6039 778.8600 8.7888 -8226.2277 659.2662 0.0000 0.0000 0.0000 -4126.8609 0.0000 -1794.6989 -234.4833 49881.6000 -1794.6989 -234.4833 BRACKET: 0.000415364 13.233 -116222 -155.769 96691.1 ENERGY: 438 478.5141 2174.7491 779.1561 8.7925 -8227.1103 659.1247 0.0000 0.0000 0.0000 -4126.7738 0.0000 -1828.2683 -245.4077 49881.6000 -1828.2683 -245.4077 BRACKET: 0.000246002 13.233 -116222 -155.769 9496.55 ENERGY: 439 477.0108 2175.5153 778.8893 8.7892 -8226.3162 659.2510 0.0000 0.0000 0.0000 -4126.8606 0.0000 -1798.0413 -235.5817 49881.6000 -1798.0413 -235.5817 BRACKET: 0.000229066 13.233 -116222 -155.769 809.172 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 440 476.8859 2175.5831 778.8668 8.7889 -8226.2483 659.2626 0.0000 0.0000 0.0000 -4126.8610 0.0000 -1795.4786 -234.7393 49881.6000 -1795.4786 -234.7393 BRACKET: 1.88179e-06 0.000346989 -155.769 69.6179 809.172 ENERGY: 441 476.8725 2175.5905 778.8644 8.7888 -8226.2410 659.2639 0.0000 0.0000 0.0000 -4126.8610 0.0000 -1795.2028 -234.6487 49881.6000 -1795.2028 -234.6487 BRACKET: 4.39555e-07 1.58466e-05 -155.769 -10.094 69.6179 NEW SEARCH DIRECTION INITIAL STEP: 0.002048 GRADIENT TOLERANCE: 32.8719 ENERGY: 442 467.7083 2134.8585 779.9141 8.7615 -8247.5595 639.3928 0.0000 0.0000 0.0000 -4216.9244 0.0000 -2109.5786 -578.6300 49881.6000 -2109.5786 -578.6300 ENERGY: 443 500.8945 2127.3531 782.4741 8.7769 -8269.3530 629.7764 0.0000 0.0000 0.0000 -4220.0780 0.0000 -2608.3559 -894.8923 49881.6000 -2608.3559 -894.8923 ENERGY: 444 696.4788 2212.7460 792.0524 8.9279 -8314.3407 641.0999 0.0000 0.0000 0.0000 -3963.0357 0.0000 -4161.0770 -1445.9402 49881.6000 -4161.0770 -1445.9402 BRACKET: 0.00121865 257.042 -114799 99461.2 535788 ENERGY: 445 480.2197 2126.6890 781.1002 8.7645 -8259.1895 632.9762 0.0000 0.0000 0.0000 -4229.4399 0.0000 -2354.0373 -751.5341 49881.6000 -2354.0373 -751.5341 BRACKET: 0.000406216 12.5155 -114799 -64.8084 99461.2 ENERGY: 446 481.8751 2126.4324 781.2231 8.7654 -8260.2016 632.5583 0.0000 0.0000 0.0000 -4229.3473 0.0000 -2377.6781 -766.1268 49881.6000 -2377.6781 -766.1268 BRACKET: 0.000236654 12.5155 -114799 -64.8084 9872.74 ENERGY: 447 480.3812 2126.6601 781.1124 8.7646 -8259.2906 632.9334 0.0000 0.0000 0.0000 -4229.4389 0.0000 -2356.3823 -752.9948 49881.6000 -2356.3823 -752.9948 BRACKET: 0.000219698 12.5155 -114799 -64.8084 928.822 ENERGY: 448 480.2358 2126.6861 781.1014 8.7645 -8259.1997 632.9719 0.0000 0.0000 0.0000 -4229.4399 0.0000 -2354.2717 -751.6803 49881.6000 -2354.2717 -751.6803 BRACKET: 1.88402e-06 0.000956013 -64.8084 34.553 928.822 ENERGY: 449 480.2323 2126.6867 781.1012 8.7645 -8259.1974 632.9729 0.0000 0.0000 0.0000 -4229.4399 0.0000 -2354.2195 -751.6478 49881.6000 -2354.2195 -751.6478 BRACKET: 1.73757e-06 0.000956013 12.4308 34.553 928.822 NEW SEARCH DIRECTION INITIAL STEP: 0.002048 GRADIENT TOLERANCE: 32.335 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 450 471.0251 2095.4498 778.2914 8.8692 -8280.5524 608.4988 0.0000 0.0000 0.0000 -4318.4180 0.0000 -2331.4760 -969.4241 49881.6000 -2331.4760 -969.4241 ENERGY: 451 503.7014 2093.3943 777.4909 9.0131 -8302.3699 593.2123 0.0000 0.0000 0.0000 -4325.5579 0.0000 -2486.7167 -1170.2376 49881.6000 -2486.7167 -1170.2376 ENERGY: 452 696.9510 2177.3930 781.9553 9.4163 -8347.3610 589.7082 0.0000 0.0000 0.0000 -4091.9372 0.0000 -3334.7236 -1524.3198 49881.6000 -3334.7236 -1524.3198 BRACKET: 0.00120507 233.621 -119717 84344.3 499394 ENERGY: 453 485.1081 2090.6964 777.5773 8.9490 -8293.3034 598.4280 0.0000 0.0000 0.0000 -4332.5446 0.0000 -2400.9263 -1089.2190 49881.6000 -2400.9263 -1089.2190 BRACKET: 0.00040169 14.1266 -119717 -70.4752 84344.3 ENERGY: 454 486.6438 2090.7414 777.5532 8.9551 -8294.2073 597.8372 0.0000 0.0000 0.0000 -4332.4766 0.0000 -2408.1387 -1097.4483 49881.6000 -2408.1387 -1097.4483 BRACKET: 0.000252392 14.1266 -119717 -70.4752 8359.62 ENERGY: 455 485.2585 2090.6987 777.5747 8.9496 -8293.3936 598.3682 0.0000 0.0000 0.0000 -4332.5439 0.0000 -2401.6320 -1090.0412 49881.6000 -2401.6320 -1090.0412 BRACKET: 0.000237462 14.1266 -119717 -70.4752 772.437 ENERGY: 456 485.1231 2090.6966 777.5770 8.9490 -8293.3124 598.4220 0.0000 0.0000 0.0000 -4332.5446 0.0000 -2400.9968 -1089.3014 49881.6000 -2400.9968 -1089.3014 BRACKET: 1.65886e-06 0.000700708 -70.4752 13.8153 772.437 NEW SEARCH DIRECTION INITIAL STEP: 0.002048 GRADIENT TOLERANCE: 32.6364 ENERGY: 457 472.8441 2062.5599 774.0232 9.2193 -8311.6342 572.8776 0.0000 0.0000 0.0000 -4420.1101 0.0000 -2074.2099 -1037.7739 49881.6000 -2074.2099 -1037.7739 ENERGY: 458 501.9611 2063.0972 772.9713 9.5121 -8330.3582 556.0136 0.0000 0.0000 0.0000 -4426.8028 0.0000 -1926.1865 -973.9153 49881.6000 -1926.1865 -973.9153 ENERGY: 459 685.5628 2150.5435 778.6229 10.1651 -8368.9630 548.7119 0.0000 0.0000 0.0000 -4195.3567 0.0000 -2164.1851 -801.4985 49881.6000 -2164.1851 -801.4985 BRACKET: 0.00117656 231.446 -120239 86280.1 505938 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 460 484.7654 2059.3818 773.1021 9.3871 -8322.4959 562.0003 0.0000 0.0000 0.0000 -4433.8593 0.0000 -1966.2533 -1002.1330 49881.6000 -1966.2533 -1002.1330 BRACKET: 0.000392185 13.7492 -120239 -62.3405 86280.1 ENERGY: 461 486.1594 2059.5280 773.0690 9.3994 -8323.2790 561.3337 0.0000 0.0000 0.0000 -4433.7894 0.0000 -1960.8436 -999.4116 49881.6000 -1960.8436 -999.4116 BRACKET: 0.000244844 13.7492 -120239 -62.3405 8561.07 ENERGY: 462 484.9015 2059.3941 773.0986 9.3883 -8322.5744 561.9330 0.0000 0.0000 0.0000 -4433.8589 0.0000 -1965.7004 -1001.8639 49881.6000 -1965.7004 -1001.8639 BRACKET: 0.00023011 13.7492 -120239 -62.3405 799.904 ENERGY: 463 484.7789 2059.3830 773.1017 9.3872 -8322.5038 561.9936 0.0000 0.0000 0.0000 -4433.8593 0.0000 -1966.1977 -1002.1059 49881.6000 -1966.1977 -1002.1059 BRACKET: 1.63712e-06 0.000423231 -62.3405 23.8834 799.904 NEW SEARCH DIRECTION INITIAL STEP: 0.002048 GRADIENT TOLERANCE: 31.2095 ENERGY: 464 465.7684 2033.7987 770.1673 9.8080 -8336.1029 538.7385 0.0000 0.0000 0.0000 -4517.8221 0.0000 -1530.5292 -797.8143 49881.6000 -1530.5292 -797.8143 ENERGY: 465 486.5286 2036.3548 769.1937 10.3233 -8350.0292 523.6905 0.0000 0.0000 0.0000 -4523.9383 0.0000 -1270.4139 -580.6652 49881.6000 -1270.4139 -580.6652 ENERGY: 466 648.0923 2126.1148 773.4164 11.6434 -8378.7990 519.1902 0.0000 0.0000 0.0000 -4300.3419 0.0000 -1270.9633 -94.5847 49881.6000 -1270.9633 -94.5847 BRACKET: 0.0011811 223.596 -114494 83604.1 486392 ENERGY: 467 472.9249 2031.8427 769.3607 10.0944 -8344.1154 529.0271 0.0000 0.0000 0.0000 -4530.8656 0.0000 -1358.7120 -673.9017 49881.6000 -1358.7120 -673.9017 BRACKET: 0.0003937 13.0435 -114494 -63.8876 83604.1 ENERGY: 468 473.9668 2032.0684 769.3279 10.1165 -8344.7030 528.4269 0.0000 0.0000 0.0000 -4530.7964 0.0000 -1348.4716 -664.6827 49881.6000 -1348.4716 -664.6827 BRACKET: 0.000244297 13.0435 -114494 -63.8876 8291.68 ENERGY: 469 473.0259 2031.8630 769.3573 10.0966 -8344.1739 528.9664 0.0000 0.0000 0.0000 -4530.8647 0.0000 -1357.6723 -672.9792 49881.6000 -1357.6723 -672.9792 BRACKET: 0.000229357 13.0435 -114494 -63.8876 771.569 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 470 472.9350 2031.8447 769.3603 10.0946 -8344.1212 529.0210 0.0000 0.0000 0.0000 -4530.8656 0.0000 -1358.6080 -673.8096 49881.6000 -1358.6080 -673.8096 BRACKET: 0.000227863 13.0435 -114494 -63.8876 19.6618 NEW SEARCH DIRECTION INITIAL STEP: 0.002048 GRADIENT TOLERANCE: 30.754 ENERGY: 471 449.9384 2004.6934 767.1951 10.6700 -8355.8617 509.6744 0.0000 0.0000 0.0000 -4613.6904 0.0000 -1031.8778 -570.3354 49881.6000 -1031.8778 -570.3354 ENERGY: 472 464.4500 2004.2339 766.5858 11.3888 -8367.8773 498.0861 0.0000 0.0000 0.0000 -4623.1327 0.0000 -880.3587 -455.2509 49881.6000 -880.3587 -455.2509 ENERGY: 473 605.9880 2083.9469 770.1620 13.2659 -8392.6908 498.7727 0.0000 0.0000 0.0000 -4420.5553 0.0000 -1099.2931 -183.4189 49881.6000 -1099.2931 -183.4189 BRACKET: 0.00116631 202.577 -118645 70156.3 452564 ENERGY: 474 454.6940 2001.2801 766.6281 11.1050 -8363.3805 501.4817 0.0000 0.0000 0.0000 -4628.1916 0.0000 -916.1837 -499.3736 49881.6000 -916.1837 -499.3736 BRACKET: 0.00038877 14.5012 -118645 -35.3986 70156.3 ENERGY: 475 455.4375 2001.4092 766.6141 11.1324 -8363.8284 501.0937 0.0000 0.0000 0.0000 -4628.1416 0.0000 -911.5145 -495.0360 49881.6000 -911.5145 -495.0360 BRACKET: 0.000258813 14.5012 -118645 -35.3986 6978.42 ENERGY: 476 454.7661 2001.2914 766.6266 11.1077 -8363.4255 501.4424 0.0000 0.0000 0.0000 -4628.1913 0.0000 -915.7075 -498.9421 49881.6000 -915.7075 -498.9421 BRACKET: 0.000245818 14.5012 -118645 -35.3986 665.935 ENERGY: 477 454.7012 2001.2812 766.6280 11.1052 -8363.3851 501.4778 0.0000 0.0000 0.0000 -4628.1917 0.0000 -916.1370 -499.3314 49881.6000 -916.1370 -499.3314 BRACKET: 1.44396e-06 0.000407192 -35.3986 34.7247 665.935 ENERGY: 478 454.7005 2001.2811 766.6280 11.1052 -8363.3847 501.4782 0.0000 0.0000 0.0000 -4628.1917 0.0000 -916.1418 -499.3357 49881.6000 -916.1418 -499.3357 BRACKET: 1.44396e-07 0.000116919 -35.3986 27.711 34.7247 NEW SEARCH DIRECTION INITIAL STEP: 0.002048 GRADIENT TOLERANCE: 30.5059 ENERGY: 479 435.6664 1968.3956 765.7928 11.5425 -8376.6296 486.3723 0.0000 0.0000 0.0000 -4708.8602 0.0000 -795.0346 -614.3355 49881.6000 -795.0346 -614.3355 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 480 455.0815 1961.2267 766.3456 12.0420 -8390.1534 478.2804 0.0000 0.0000 0.0000 -4717.1772 0.0000 -850.8739 -726.1211 49881.6000 -850.8739 -726.1211 ENERGY: 481 608.7711 2024.9348 771.6768 13.2260 -8418.0100 483.5921 0.0000 0.0000 0.0000 -4515.8092 0.0000 -1490.5816 -935.2886 49881.6000 -1490.5816 -935.2886 BRACKET: 0.00114974 201.368 -116050 72676.8 454217 ENERGY: 482 443.0733 1960.9284 765.9673 11.8424 -8384.9120 480.5646 0.0000 0.0000 0.0000 -4722.5360 0.0000 -808.4199 -683.4593 49881.6000 -808.4199 -683.4593 BRACKET: 0.000383246 13.6759 -116050 -32.1513 72676.8 ENERGY: 483 444.0190 1960.7855 765.9958 11.8619 -8385.4347 480.2892 0.0000 0.0000 0.0000 -4722.4833 0.0000 -811.4901 -687.7534 49881.6000 -811.4901 -687.7534 BRACKET: 0.000250441 13.6759 -116050 -32.1513 7234.5 ENERGY: 484 443.1653 1960.9124 765.9701 11.8443 -8384.9642 480.5366 0.0000 0.0000 0.0000 -4722.5356 0.0000 -808.7149 -683.8888 49881.6000 -808.7149 -683.8888 BRACKET: 0.000237161 13.6759 -116050 -32.1513 694.487 ENERGY: 485 443.0825 1960.9268 765.9676 11.8426 -8384.9172 480.5618 0.0000 0.0000 0.0000 -4722.5360 0.0000 -808.4493 -683.5023 49881.6000 -808.4493 -683.5023 BRACKET: 1.47561e-06 0.000474812 -32.1513 40.5127 694.487 ENERGY: 486 443.0783 1960.9275 765.9675 11.8425 -8384.9148 480.5631 0.0000 0.0000 0.0000 -4722.5360 0.0000 -808.4359 -683.4826 49881.6000 -808.4359 -683.4826 BRACKET: 1.47561e-07 1.76538e-06 -32.1513 7.25387 40.5127 NEW SEARCH DIRECTION INITIAL STEP: 0.002048 GRADIENT TOLERANCE: 28.9913 ENERGY: 487 432.8624 1920.8787 765.6791 11.8428 -8399.7416 468.8798 0.0000 0.0000 0.0000 -4799.5987 0.0000 -860.4153 -908.4811 49881.6000 -860.4153 -908.4811 ENERGY: 488 462.0826 1903.6980 766.4569 11.8513 -8414.8637 463.6870 0.0000 0.0000 0.0000 -4807.0879 0.0000 -1080.5703 -1131.3878 49881.6000 -1080.5703 -1131.3878 ENERGY: 489 638.4529 1938.5816 771.2570 11.8918 -8445.9328 473.3435 0.0000 0.0000 0.0000 -4612.4060 0.0000 -2021.6829 -1563.8964 49881.6000 -2021.6829 -1563.8964 BRACKET: 0.00115797 194.682 -109495 70752.3 434875 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 490 445.9311 1907.7037 766.0239 11.8470 -8408.8961 464.9470 0.0000 0.0000 0.0000 -4812.4433 0.0000 -974.1739 -1044.2373 49881.6000 -974.1739 -1044.2373 BRACKET: 0.000385989 12.8446 -109495 -20.6379 70752.3 NEW SEARCH DIRECTION INITIAL STEP: 0.002048 GRADIENT TOLERANCE: 27.6247 ENERGY: 491 439.6023 1864.5791 764.2729 11.6485 -8422.9206 456.5461 0.0000 0.0000 0.0000 -4886.2717 0.0000 -1115.2729 -1169.8916 49881.6000 -1115.2729 -1169.8916 ENERGY: 492 469.8669 1844.4517 763.4140 11.4663 -8437.2026 454.3415 0.0000 0.0000 0.0000 -4893.6623 0.0000 -1418.2588 -1296.0316 49881.6000 -1418.2588 -1296.0316 ENERGY: 493 639.9898 1873.9954 764.3761 11.1506 -8466.4932 468.9646 0.0000 0.0000 0.0000 -4708.0166 0.0000 -2507.0510 -1543.6352 49881.6000 -2507.0510 -1543.6352 BRACKET: 0.00116282 185.646 -104783 66719.6 413476 ENERGY: 494 453.7612 1849.5336 763.6419 11.5352 -8431.6177 454.4599 0.0000 0.0000 0.0000 -4898.6859 0.0000 -1281.2139 -1246.9652 49881.6000 -1281.2139 -1246.9652 BRACKET: 0.000387608 12.4142 -104783 -34.3267 66719.6 ENERGY: 495 455.1236 1848.8679 763.6130 11.5282 -8432.1745 454.4056 0.0000 0.0000 0.0000 -4898.6361 0.0000 -1293.8184 -1251.8730 49881.6000 -1293.8184 -1251.8730 BRACKET: 0.000251952 12.4142 -104783 -34.3267 6636.17 ENERGY: 496 453.8950 1849.4654 763.6390 11.5345 -8431.6734 454.4541 0.0000 0.0000 0.0000 -4898.6855 0.0000 -1282.4635 -1247.4562 49881.6000 -1282.4635 -1247.4562 BRACKET: 0.000238387 12.4142 -104783 -34.3267 632.686 ENERGY: 497 453.7746 1849.5267 763.6416 11.5352 -8431.6233 454.4593 0.0000 0.0000 0.0000 -4898.6859 0.0000 -1281.3388 -1247.0143 49881.6000 -1281.3388 -1247.0143 BRACKET: 1.50729e-06 0.000444043 -34.3267 32.3745 632.686 ENERGY: 498 453.7701 1849.5290 763.6417 11.5352 -8431.6215 454.4595 0.0000 0.0000 0.0000 -4898.6859 0.0000 -1281.2973 -1246.9980 49881.6000 -1281.2973 -1246.9980 BRACKET: 1.50729e-07 4.486e-06 -34.3267 10.1863 32.3745 NEW SEARCH DIRECTION INITIAL STEP: 0.002048 GRADIENT TOLERANCE: 26.6488 ENERGY: 499 439.7410 1812.8839 759.9638 11.4526 -8443.3318 449.1447 0.0000 0.0000 0.0000 -4970.1458 0.0000 -1409.8455 -1178.3687 49881.6000 -1409.8455 -1178.3687 Info: Benchmark time: 8 CPUs 0.173873 s/step 2.01242 days/ns 10752 kB memory TIMING: 500 CPU: 111.952, 0.173875/step Wall: 111.952, 0.173875/step, 0.0241493 hours remaining, 10752 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 500 457.1275 1801.3784 757.6136 11.3799 -8455.2762 449.6563 0.0000 0.0000 0.0000 -4978.1206 0.0000 -1700.6235 -1117.0118 49881.6000 -1700.6235 -1117.0118 WRITING COORDINATES TO DCD FILE AT STEP 500 ENERGY: 501 587.9524 1854.0641 756.9394 11.2650 -8479.8259 468.6839 0.0000 0.0000 0.0000 -4800.9211 0.0000 -2766.4530 -1009.0306 49881.6000 -2766.4530 -1009.0306 BRACKET: 0.00116059 177.2 -102840 61869 398092 ENERGY: 502 446.9059 1802.7423 758.3387 11.4060 -8450.7693 448.7777 0.0000 0.0000 0.0000 -4982.5988 0.0000 -1572.5702 -1139.2340 49881.6000 -1572.5702 -1139.2340 BRACKET: 0.000386863 12.453 -102840 -85.3964 61869 ENERGY: 503 447.7276 1802.4464 758.2577 11.4033 -8451.2178 448.8283 0.0000 0.0000 0.0000 -4982.5544 0.0000 -1584.3431 -1136.9646 49881.6000 -1584.3431 -1136.9646 BRACKET: 0.000256282 12.453 -102840 -85.3964 6098.99 ENERGY: 504 446.9860 1802.7111 758.3305 11.4057 -8450.8141 448.7824 0.0000 0.0000 0.0000 -4982.5983 0.0000 -1573.7365 -1139.0059 49881.6000 -1573.7365 -1139.0059 BRACKET: 0.000243224 12.453 -102840 -85.3964 532.935 ENERGY: 505 446.9142 1802.7390 758.3378 11.4060 -8450.7740 448.7782 0.0000 0.0000 0.0000 -4982.5988 0.0000 -1572.6923 -1139.2103 49881.6000 -1572.6923 -1139.2103 BRACKET: 1.45089e-06 0.000470304 -85.3964 -20.7387 532.935 NEW SEARCH DIRECTION INITIAL STEP: 0.002048 GRADIENT TOLERANCE: 25.8788 ENERGY: 506 425.8730 1772.4955 754.8678 11.4662 -8461.4395 445.7658 0.0000 0.0000 0.0000 -5050.9713 0.0000 -1616.4608 -972.2867 49881.6000 -1616.4608 -972.2867 ENERGY: 507 436.1287 1766.5262 753.3682 11.5496 -8472.3488 448.3641 0.0000 0.0000 0.0000 -5056.4120 0.0000 -1824.2575 -813.8108 49881.6000 -1824.2575 -813.8108 ENERGY: 508 553.1109 1827.1809 756.5083 11.7890 -8494.8648 471.2000 0.0000 0.0000 0.0000 -4875.0757 0.0000 -2728.1686 -512.7568 49881.6000 -2728.1686 -512.7568 BRACKET: 0.00115533 181.336 -96089.7 68174.2 404895 ENERGY: 509 428.0525 1766.0565 753.7463 11.5122 -8467.7993 446.5988 0.0000 0.0000 0.0000 -5061.8330 0.0000 -1718.3145 -878.5093 49881.6000 -1718.3145 -878.5093 BRACKET: 0.000385109 10.8618 -96089.7 -105.193 68174.2 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 510 428.6155 1765.9164 753.6930 11.5157 -8468.2517 446.7312 0.0000 0.0000 0.0000 -5061.7799 0.0000 -1727.6391 -871.9771 49881.6000 -1727.6391 -871.9771 BRACKET: 0.000241558 10.8618 -96089.7 -105.193 6705.67 ENERGY: 511 428.1064 1766.0406 753.7408 11.5125 -8467.8444 446.6116 0.0000 0.0000 0.0000 -5061.8325 0.0000 -1719.2333 -877.8544 49881.6000 -1719.2333 -877.8544 BRACKET: 0.000227203 10.8618 -96089.7 -105.193 575.723 ENERGY: 512 428.0589 1766.0546 753.7457 11.5122 -8467.8047 446.6003 0.0000 0.0000 0.0000 -5061.8330 0.0000 -1718.4243 -878.4312 49881.6000 -1718.4243 -878.4312 BRACKET: 1.59501e-06 0.000547484 -105.193 -23.8457 575.723 NEW SEARCH DIRECTION INITIAL STEP: 0.002048 GRADIENT TOLERANCE: 24.3634 ENERGY: 513 412.5274 1732.5559 752.1886 11.5983 -8479.4551 443.7817 0.0000 0.0000 0.0000 -5126.8031 0.0000 -1687.0820 -799.7334 49881.6000 -1687.0820 -799.7334 ENERGY: 514 427.8793 1721.2546 752.3976 11.7248 -8491.3392 446.2016 0.0000 0.0000 0.0000 -5131.8814 0.0000 -1812.9006 -727.1903 49881.6000 -1812.9006 -727.1903 ENERGY: 515 552.3491 1765.2376 758.2955 12.0987 -8515.7939 467.5771 0.0000 0.0000 0.0000 -4960.2359 0.0000 -2531.5921 -591.6238 49881.6000 -2531.5921 -591.6238 BRACKET: 0.00116782 171.646 -90096.2 64200.2 378352 ENERGY: 516 417.7401 1723.2552 752.0932 11.6674 -8486.3719 444.5509 0.0000 0.0000 0.0000 -5137.0652 0.0000 -1741.5752 -756.6828 49881.6000 -1741.5752 -756.6828 BRACKET: 0.000389273 10.2621 -90096.2 -63.0187 64200.2 ENERGY: 517 418.5131 1722.8826 752.1096 11.6728 -8486.8680 444.6744 0.0000 0.0000 0.0000 -5137.0155 0.0000 -1747.5029 -753.7074 49881.6000 -1747.5029 -753.7074 BRACKET: 0.000243684 10.2621 -90096.2 -63.0187 6352.76 ENERGY: 518 417.8150 1723.2162 752.0947 11.6679 -8486.4218 444.5629 0.0000 0.0000 0.0000 -5137.0651 0.0000 -1742.1583 -756.3873 49881.6000 -1742.1583 -756.3873 BRACKET: 0.000229125 10.2621 -90096.2 -63.0187 578.477 ENERGY: 519 417.7664 1723.2414 752.0937 11.6675 -8486.3894 444.5551 0.0000 0.0000 0.0000 -5137.0652 0.0000 -1741.7793 -756.5783 49881.6000 -1741.7793 -756.5783 BRACKET: 1.61765e-06 8.37319e-05 -63.0187 162.553 578.477 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 520 417.7573 1723.2462 752.0935 11.6675 -8486.3834 444.5537 0.0000 0.0000 0.0000 -5137.0652 0.0000 -1741.7088 -756.6149 49881.6000 -1741.7088 -756.6149 BRACKET: 5.68843e-07 7.27888e-05 -63.0187 84.2527 162.553 ENERGY: 521 417.7547 1723.2475 752.0935 11.6675 -8486.3817 444.5533 0.0000 0.0000 0.0000 -5137.0652 0.0000 -1741.6888 -756.6252 49881.6000 -1741.6888 -756.6252 BRACKET: 3.71386e-07 7.86739e-05 -63.0187 62.1149 84.2527 ENERGY: 522 417.7532 1723.2483 752.0935 11.6674 -8486.3807 444.5530 0.0000 0.0000 0.0000 -5137.0652 0.0000 -1741.6775 -756.6310 49881.6000 -1741.6775 -756.6310 BRACKET: 8.73826e-08 5.88509e-06 49.6013 62.1149 84.2527 ENERGY: 523 417.7543 1723.2477 752.0935 11.6675 -8486.3814 444.5532 0.0000 0.0000 0.0000 -5137.0652 0.0000 -1741.6860 -756.6266 49881.6000 -1741.6860 -756.6266 BRACKET: 6.36073e-08 5.88509e-06 59.0292 62.1149 84.2527 ENERGY: 524 417.7547 1723.2475 752.0935 11.6675 -8486.3816 444.5533 0.0000 0.0000 0.0000 -5137.0652 0.0000 -1741.6885 -756.6253 49881.6000 -1741.6885 -756.6253 BRACKET: 5.66047e-08 5.88509e-06 61.8062 62.1149 84.2527 ENERGY: 525 417.7547 1723.2475 752.0935 11.6675 -8486.3817 444.5533 0.0000 0.0000 0.0000 -5137.0652 0.0000 -1741.6888 -756.6252 49881.6000 -1741.6888 -756.6252 BRACKET: 5.59044e-08 5.88509e-06 62.0839 62.1149 84.2527 NEW SEARCH DIRECTION INITIAL STEP: 0.002048 GRADIENT TOLERANCE: 24.3523 ENERGY: 526 409.7386 1684.9735 751.3090 11.6223 -8499.8146 440.0256 0.0000 0.0000 0.0000 -5202.1457 0.0000 -1705.2643 -820.3434 49881.6000 -1705.2643 -820.3434 ENERGY: 527 429.4290 1668.4305 751.6856 11.6020 -8513.4907 440.8792 0.0000 0.0000 0.0000 -5211.4645 0.0000 -1823.5990 -886.6989 49881.6000 -1823.5990 -886.6989 ENERGY: 528 552.2943 1700.6128 755.9458 11.6347 -8541.5377 459.9117 0.0000 0.0000 0.0000 -5061.1384 0.0000 -2517.4349 -1013.6000 49881.6000 -2517.4349 -1013.6000 BRACKET: 0.00114501 150.326 -97523 48851 346554 ENERGY: 529 419.7895 1671.5293 751.4305 11.6060 -8508.9062 439.9829 0.0000 0.0000 0.0000 -5214.5680 0.0000 -1767.0552 -864.4644 49881.6000 -1767.0552 -864.4644 BRACKET: 0.000381671 12.4223 -97523 -46.6878 48851 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 530 420.6150 1671.1107 751.4501 11.6055 -8509.3631 440.0447 0.0000 0.0000 0.0000 -5214.5371 0.0000 -1771.9370 -866.6813 49881.6000 -1771.9370 -866.6813 BRACKET: 0.000267154 12.4223 -97523 -46.6878 4837.47 ENERGY: 531 419.8707 1671.4864 751.4324 11.6060 -8508.9520 439.9888 0.0000 0.0000 0.0000 -5214.5678 0.0000 -1767.5363 -864.6867 49881.6000 -1767.5363 -864.6867 BRACKET: 0.000255702 12.4223 -97523 -46.6878 441.676 ENERGY: 532 419.7979 1671.5249 751.4307 11.6060 -8508.9110 439.9835 0.0000 0.0000 0.0000 -5214.5680 0.0000 -1767.1048 -864.4874 49881.6000 -1767.1048 -864.4874 BRACKET: 1.27241e-06 0.000236028 -46.6878 3.80937 441.676 NEW SEARCH DIRECTION INITIAL STEP: 0.002048 GRADIENT TOLERANCE: 25.2404 ENERGY: 533 412.2870 1635.2181 749.9288 11.3762 -8522.5553 433.8784 0.0000 0.0000 0.0000 -5279.8668 0.0000 -1737.7012 -930.5331 49881.6000 -1737.7012 -930.5331 ENERGY: 534 431.0339 1621.4181 749.6944 11.1633 -8536.4314 433.6861 0.0000 0.0000 0.0000 -5289.4355 0.0000 -1869.7655 -996.5792 49881.6000 -1869.7655 -996.5792 ENERGY: 535 548.2186 1661.5260 753.0013 10.7908 -8564.8747 452.5114 0.0000 0.0000 0.0000 -5138.8267 0.0000 -2609.9300 -1111.0926 49881.6000 -2609.9300 -1111.0926 BRACKET: 0.00110643 150.609 -101640 49989.7 360521 ENERGY: 536 421.9615 1623.4724 749.6319 11.2315 -8531.8375 433.0784 0.0000 0.0000 0.0000 -5292.4619 0.0000 -1808.5682 -975.0554 49881.6000 -1808.5682 -975.0554 BRACKET: 0.000368809 12.5951 -101640 -88.2247 49989.7 ENERGY: 537 422.7404 1623.1570 749.6319 11.2246 -8532.2962 433.1092 0.0000 0.0000 0.0000 -5292.4330 0.0000 -1813.9115 -977.2265 49881.6000 -1813.9115 -977.2265 BRACKET: 0.000259551 12.5951 -101640 -88.2247 4910.85 ENERGY: 538 422.0382 1623.4397 749.6318 11.2308 -8531.8832 433.0812 0.0000 0.0000 0.0000 -5292.4615 0.0000 -1809.0927 -975.2706 49881.6000 -1809.0927 -975.2706 BRACKET: 0.000248625 12.5951 -101640 -88.2247 411.592 ENERGY: 539 421.9705 1623.4685 749.6318 11.2314 -8531.8429 433.0787 0.0000 0.0000 0.0000 -5292.4619 0.0000 -1808.6297 -975.0808 49881.6000 -1808.6297 -975.0808 BRACKET: 1.21398e-06 0.000360113 -88.2247 -29.6666 411.592 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 540 421.9773 1623.4656 749.6318 11.2314 -8531.8469 433.0790 0.0000 0.0000 0.0000 -5292.4619 0.0000 -1808.6761 -975.1000 49881.6000 -1808.6761 -975.1000 BRACKET: 1.07175e-06 0.000362392 -29.6666 14.46 411.592 NEW SEARCH DIRECTION INITIAL STEP: 0.002048 GRADIENT TOLERANCE: 24.5307 ENERGY: 541 409.4200 1594.1081 747.6927 11.0224 -8542.9700 425.7204 0.0000 0.0000 0.0000 -5355.0064 0.0000 -1717.6129 -898.1856 49881.6000 -1717.6129 -898.1856 ENERGY: 542 423.5243 1586.8869 747.4849 10.8282 -8554.2961 424.0823 0.0000 0.0000 0.0000 -5361.4895 0.0000 -1790.1780 -822.0416 49881.6000 -1790.1780 -822.0416 ENERGY: 543 534.7598 1638.7940 752.3235 10.4858 -8577.5408 438.8846 0.0000 0.0000 0.0000 -5202.2931 0.0000 -2421.6705 -660.8308 49881.6000 -2421.6705 -660.8308 BRACKET: 0.00110529 159.196 -93993.5 59218.9 375573 ENERGY: 544 414.8936 1587.0492 747.3587 10.9013 -8549.9074 424.0248 0.0000 0.0000 0.0000 -5365.6798 0.0000 -1742.8928 -851.4582 49881.6000 -1742.8928 -851.4582 BRACKET: 0.000368429 10.6734 -93993.5 -131.579 59218.9 ENERGY: 545 415.5753 1586.8850 747.3596 10.8939 -8550.3445 423.9913 0.0000 0.0000 0.0000 -5365.6393 0.0000 -1746.5281 -848.5200 49881.6000 -1746.5281 -848.5200 BRACKET: 0.000240615 10.6734 -93993.5 -131.579 5785.36 ENERGY: 546 414.9600 1587.0313 747.3587 10.9005 -8549.9511 424.0211 0.0000 0.0000 0.0000 -5365.6796 0.0000 -1743.2454 -851.1644 49881.6000 -1743.2454 -851.1644 BRACKET: 0.000227834 10.6734 -93993.5 -131.579 459.957 ENERGY: 547 414.9070 1587.0455 747.3587 10.9011 -8549.9162 424.0240 0.0000 0.0000 0.0000 -5365.6798 0.0000 -1742.9642 -851.3985 49881.6000 -1742.9642 -851.3985 BRACKET: 1.42016e-06 0.000276696 -131.579 -11.3935 459.957 NEW SEARCH DIRECTION INITIAL STEP: 0.002048 GRADIENT TOLERANCE: 23.0003 ENERGY: 548 399.6522 1563.5559 745.4601 10.9707 -8558.4470 414.6266 0.0000 0.0000 0.0000 -5424.1814 0.0000 -1555.6646 -682.7328 49881.6000 -1555.6646 -682.7328 ENERGY: 549 412.6507 1560.9754 745.1436 11.0430 -8567.1668 410.0901 0.0000 0.0000 0.0000 -5427.2640 0.0000 -1530.1803 -520.1257 49881.6000 -1530.1803 -520.1257 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 550 527.1198 1618.5207 749.2894 11.1961 -8585.1584 416.0869 0.0000 0.0000 0.0000 -5262.9455 0.0000 -1962.7070 -207.9738 49881.6000 -1962.7070 -207.9738 BRACKET: 0.00112133 164.318 -82729.5 66693 375551 ENERGY: 551 403.3286 1559.5420 745.0882 11.0105 -8563.2636 411.5039 0.0000 0.0000 0.0000 -5432.7904 0.0000 -1521.5570 -591.7903 49881.6000 -1521.5570 -591.7903 BRACKET: 0.000373777 8.60898 -82729.5 -118.796 66693 ENERGY: 552 404.0039 1559.4991 745.0796 11.0137 -8563.6516 411.3187 0.0000 0.0000 0.0000 -5432.7366 0.0000 -1520.9735 -584.5697 49881.6000 -1520.9735 -584.5697 BRACKET: 0.000224088 8.60898 -82729.5 -118.796 6537.51 ENERGY: 553 403.3935 1559.5359 745.0872 11.0108 -8563.3023 411.4849 0.0000 0.0000 0.0000 -5432.7899 0.0000 -1521.4833 -591.0668 49881.6000 -1521.4833 -591.0668 BRACKET: 0.000209119 8.60898 -82729.5 -118.796 546.594 ENERGY: 554 403.3379 1559.5411 745.0881 11.0105 -8563.2692 411.5011 0.0000 0.0000 0.0000 -5432.7904 0.0000 -1521.5461 -591.6853 49881.6000 -1521.5461 -591.6853 BRACKET: 0.000207697 8.60898 -82729.5 -118.796 -22.3038 NEW SEARCH DIRECTION INITIAL STEP: 0.002048 GRADIENT TOLERANCE: 21.4704 ENERGY: 555 391.8274 1538.9649 742.7086 11.3842 -8571.9797 399.2022 0.0000 0.0000 0.0000 -5487.8924 0.0000 -1266.3721 -489.0957 49881.6000 -1266.3721 -489.0957 ENERGY: 556 408.0129 1538.3878 741.5046 11.7723 -8580.8799 391.2056 0.0000 0.0000 0.0000 -5489.9966 0.0000 -1166.1739 -395.5182 49881.6000 -1166.1739 -395.5182 ENERGY: 557 525.2169 1597.4149 742.7125 12.5897 -8599.2625 388.9907 0.0000 0.0000 0.0000 -5332.3377 0.0000 -1425.6989 -226.5535 49881.6000 -1425.6989 -226.5535 BRACKET: 0.00113817 157.659 -75610.6 64795.6 352699 ENERGY: 558 397.0984 1536.1662 741.9115 11.5918 -8576.7569 394.3438 0.0000 0.0000 0.0000 -5495.6451 0.0000 -1193.1332 -437.6055 49881.6000 -1193.1332 -437.6055 BRACKET: 0.000379389 7.75272 -75610.6 -85.0915 64795.6 ENERGY: 559 397.9233 1536.1972 741.8594 11.6097 -8577.1676 393.9878 0.0000 0.0000 0.0000 -5495.5902 0.0000 -1188.9665 -433.3246 49881.6000 -1188.9665 -433.3246 BRACKET: 0.000222126 7.75272 -75610.6 -85.0915 6385.16 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 560 397.1783 1536.1674 741.9062 11.5936 -8576.7980 394.3078 0.0000 0.0000 0.0000 -5495.6447 0.0000 -1192.7018 -437.1765 49881.6000 -1192.7018 -437.1765 BRACKET: 0.000206399 7.75272 -75610.6 -85.0915 561.768 ENERGY: 561 397.1091 1536.1664 741.9108 11.5920 -8576.7624 394.3390 0.0000 0.0000 0.0000 -5495.6451 0.0000 -1193.0754 -437.5481 49881.6000 -1193.0754 -437.5481 BRACKET: 1.74738e-06 0.000432472 -85.0915 1.609 561.768 NEW SEARCH DIRECTION INITIAL STEP: 0.002048 GRADIENT TOLERANCE: 21.1744 ENERGY: 562 388.8088 1517.7740 739.2665 12.0321 -8588.2997 380.3293 0.0000 0.0000 0.0000 -5550.0891 0.0000 -914.5714 -446.1953 49881.6000 -914.5714 -446.1953 ENERGY: 563 404.7947 1519.2247 737.8210 12.5029 -8600.0457 371.1018 0.0000 0.0000 0.0000 -5554.6006 0.0000 -782.9444 -457.3913 49881.6000 -782.9444 -457.3913 ENERGY: 564 510.2184 1581.7892 738.6364 13.5368 -8624.1558 368.1633 0.0000 0.0000 0.0000 -5411.8117 0.0000 -952.6808 -475.0216 49881.6000 -952.6808 -475.0216 BRACKET: 0.00112412 142.789 -78785.3 54905.7 327761 ENERGY: 565 395.3007 1516.2274 738.2667 12.3061 -8595.2021 374.2922 0.0000 0.0000 0.0000 -5558.8089 0.0000 -819.2435 -452.6423 49881.6000 -819.2435 -452.6423 BRACKET: 0.000374708 8.71981 -78785.3 -57.0542 54905.7 ENERGY: 566 396.0661 1516.3768 738.2129 12.3256 -8595.6856 373.9356 0.0000 0.0000 0.0000 -5558.7687 0.0000 -814.5190 -453.1203 49881.6000 -814.5190 -453.1203 BRACKET: 0.000236415 8.71981 -78785.3 -57.0542 5429.18 ENERGY: 567 395.3754 1516.2409 738.2612 12.3081 -8595.2502 374.2562 0.0000 0.0000 0.0000 -5558.8085 0.0000 -818.7584 -452.6885 49881.6000 -818.7584 -452.6885 BRACKET: 0.000222586 8.71981 -78785.3 -57.0542 491.487 ENERGY: 568 395.3081 1516.2288 738.2662 12.3063 -8595.2069 374.2886 0.0000 0.0000 0.0000 -5558.8089 0.0000 -819.1950 -452.6470 49881.6000 -819.1950 -452.6470 BRACKET: 1.53659e-06 0.000391652 -57.0542 -2.20162 491.487 NEW SEARCH DIRECTION INITIAL STEP: 0.002048 GRADIENT TOLERANCE: 21.3354 ENERGY: 569 385.2915 1501.3264 736.2404 12.4794 -8609.1861 361.9263 0.0000 0.0000 0.0000 -5611.9221 0.0000 -581.9315 -490.2067 49881.6000 -581.9315 -490.2067 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 570 399.2867 1506.1906 735.4907 12.6856 -8623.3884 355.1189 0.0000 0.0000 0.0000 -5614.6158 0.0000 -487.0470 -522.3493 49881.6000 -487.0470 -522.3493 ENERGY: 571 499.2255 1575.4755 737.9338 13.1986 -8652.4423 359.3901 0.0000 0.0000 0.0000 -5467.2188 0.0000 -715.9042 -557.7940 49881.6000 -715.9042 -557.7940 BRACKET: 0.00110125 147.397 -76063.6 61531 341581 ENERGY: 572 390.0780 1501.5708 735.6658 12.5894 -8617.0183 357.4590 0.0000 0.0000 0.0000 -5619.6554 0.0000 -511.9666 -508.8340 49881.6000 -511.9666 -508.8340 BRACKET: 0.000367082 7.73322 -76063.6 -32.6075 61531 ENERGY: 573 390.7841 1501.8548 735.6366 12.5987 -8617.6532 357.1736 0.0000 0.0000 0.0000 -5619.6054 0.0000 -508.2076 -510.2507 49881.6000 -508.2076 -510.2507 BRACKET: 0.000219496 7.73322 -76063.6 -32.6075 6115.03 ENERGY: 574 390.1464 1501.5974 735.6628 12.5903 -8617.0821 357.4299 0.0000 0.0000 0.0000 -5619.6553 0.0000 -511.5820 -508.9804 49881.6000 -511.5820 -508.9804 BRACKET: 0.000204737 7.73322 -76063.6 -32.6075 582.095 ENERGY: 575 390.0945 1501.5772 735.6651 12.5896 -8617.0336 357.4519 0.0000 0.0000 0.0000 -5619.6553 0.0000 -511.8723 -508.8684 49881.6000 -511.8723 -508.8684 BRACKET: 0.000203494 7.73322 -76063.6 -32.6075 116.161 ENERGY: 576 390.0813 1501.5721 735.6656 12.5894 -8617.0213 357.4576 0.0000 0.0000 0.0000 -5619.6554 0.0000 -511.9478 -508.8409 49881.6000 -511.9478 -508.8409 BRACKET: 3.96883e-07 2.58005e-05 -32.6075 -2.86122 116.161 NEW SEARCH DIRECTION INITIAL STEP: 0.002048 GRADIENT TOLERANCE: 19.7082 ENERGY: 577 378.8360 1487.0946 734.0841 12.3623 -8630.0947 348.8608 0.0000 0.0000 0.0000 -5668.8567 0.0000 -388.3524 -495.3107 49881.6000 -388.3524 -495.3107 ENERGY: 578 392.9959 1490.5719 733.5807 12.1734 -8643.3713 345.5638 0.0000 0.0000 0.0000 -5668.4856 0.0000 -398.1094 -475.0927 49881.6000 -398.1094 -475.0927 BRACKET: 0.000751101 49.2014 -197082 -65009.4 67083.2 ENERGY: 579 382.6520 1486.5601 733.7001 12.2645 -8636.6060 346.5597 0.0000 0.0000 0.0000 -5674.8696 0.0000 -376.5811 -486.3205 49881.6000 -376.5811 -486.3205 BRACKET: 0.00037555 6.38405 -65009.4 -8.22779 67083.2 NEW SEARCH DIRECTION INITIAL STEP: 0.001024 GRADIENT TOLERANCE: 18.224 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 580 375.3208 1474.5652 732.5924 12.0396 -8641.8623 343.2763 0.0000 0.0000 0.0000 -5704.0679 0.0000 -368.7159 -450.9378 49881.6000 -368.7159 -450.9378 ENERGY: 581 373.9737 1466.5930 731.7421 11.8213 -8647.1622 341.1221 0.0000 0.0000 0.0000 -5721.9100 0.0000 -392.5450 -415.0006 49881.6000 -392.5450 -415.0006 ENERGY: 582 389.1576 1462.7362 730.8190 11.4045 -8657.8902 340.3230 0.0000 0.0000 0.0000 -5723.4499 0.0000 -534.4236 -340.1885 49881.6000 -534.4236 -340.1885 ENERGY: 583 491.1449 1503.5155 732.1016 10.6498 -8679.8852 354.1073 0.0000 0.0000 0.0000 -5588.3662 0.0000 -1186.9277 -165.5814 49881.6000 -1186.9277 -165.5814 BRACKET: 0.00114807 135.084 -63545.3 55633.4 298860 ENERGY: 584 379.1149 1462.5274 731.1200 11.5956 -8652.8682 340.1010 0.0000 0.0000 0.0000 -5728.4093 0.0000 -452.7331 -375.6995 49881.6000 -452.7331 -375.6995 BRACKET: 0.00038269 6.49929 -63545.3 -46.9336 55633.4 ENERGY: 585 379.8863 1462.3904 731.0798 11.5762 -8653.3686 340.0758 0.0000 0.0000 0.0000 -5728.3601 0.0000 -459.6812 -372.2006 49881.6000 -459.6812 -372.2006 BRACKET: 0.000222095 6.49929 -63545.3 -46.9336 5510.87 ENERGY: 586 379.1898 1462.5121 731.1159 11.5936 -8652.9184 340.0980 0.0000 0.0000 0.0000 -5728.4090 0.0000 -453.4175 -375.3520 49881.6000 -453.4175 -375.3520 BRACKET: 0.000206035 6.49929 -63545.3 -46.9336 508.769 ENERGY: 587 379.1238 1462.5256 731.1196 11.5954 -8652.8742 340.1006 0.0000 0.0000 0.0000 -5728.4093 0.0000 -452.8138 -375.6581 49881.6000 -452.8138 -375.6581 BRACKET: 1.78439e-06 0.000275327 -46.9336 18.8652 508.769 ENERGY: 588 379.1219 1462.5260 731.1197 11.5954 -8652.8729 340.1007 0.0000 0.0000 0.0000 -5728.4093 0.0000 -452.7967 -375.6669 49881.6000 -452.7967 -375.6669 BRACKET: 1.61777e-06 0.000275327 4.95461 18.8652 508.769 NEW SEARCH DIRECTION INITIAL STEP: 0.002048 GRADIENT TOLERANCE: 18.7166 ENERGY: 589 372.8226 1435.7854 728.9970 11.1657 -8663.0577 337.4589 0.0000 0.0000 0.0000 -5776.8282 0.0000 -575.9638 -280.4582 49881.6000 -575.9638 -280.4582 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 590 386.6890 1425.4639 728.1125 10.7582 -8673.4342 339.2445 0.0000 0.0000 0.0000 -5783.1662 0.0000 -827.3895 -184.9899 49881.6000 -827.3895 -184.9899 ENERGY: 591 476.4378 1454.2528 730.0657 10.0110 -8694.7300 357.2929 0.0000 0.0000 0.0000 -5666.6697 0.0000 -1707.7610 19.2305 49881.6000 -1707.7610 19.2305 BRACKET: 0.00111122 116.496 -74141 40229 276315 ENERGY: 592 379.5125 1427.2121 728.2815 10.8986 -8669.7739 338.0991 0.0000 0.0000 0.0000 -5785.7701 0.0000 -724.6896 -218.6762 49881.6000 -724.6896 -218.6762 BRACKET: 0.000370407 8.94194 -74141 -94.8062 40229 ENERGY: 593 380.1173 1426.9461 728.2577 10.8845 -8670.1392 338.1880 0.0000 0.0000 0.0000 -5785.7455 0.0000 -734.2588 -215.3234 49881.6000 -734.2588 -215.3234 BRACKET: 0.000253464 8.94194 -74141 -94.8062 3926.67 ENERGY: 594 379.5719 1427.1846 728.2790 10.8972 -8669.8105 338.1077 0.0000 0.0000 0.0000 -5785.7701 0.0000 -725.6403 -218.3419 49881.6000 -725.6403 -218.3419 BRACKET: 0.00024177 8.94194 -74141 -94.8062 307.236 ENERGY: 595 379.5375 1427.2005 728.2804 10.8980 -8669.7894 338.1027 0.0000 0.0000 0.0000 -5785.7702 0.0000 -725.0908 -218.5361 49881.6000 -725.0908 -218.5361 BRACKET: 1.29937e-06 0.000150759 -94.8062 74.6282 307.236 ENERGY: 596 379.5345 1427.2019 728.2806 10.8981 -8669.7875 338.1023 0.0000 0.0000 0.0000 -5785.7702 0.0000 -725.0424 -218.5533 49881.6000 -725.0424 -218.5533 BRACKET: 5.47605e-07 0.000138 -94.8062 54.1004 74.6282 ENERGY: 597 379.5323 1427.2029 728.2807 10.8982 -8669.7862 338.1020 0.0000 0.0000 0.0000 -5785.7702 0.0000 -725.0072 -218.5656 49881.6000 -725.0072 -218.5656 BRACKET: 1.14469e-07 1.02045e-05 39.2101 54.1004 74.6282 ENERGY: 598 379.5341 1427.2020 728.2806 10.8981 -8669.7873 338.1022 0.0000 0.0000 0.0000 -5785.7702 0.0000 -725.0365 -218.5553 49881.6000 -725.0365 -218.5553 BRACKET: 4.81263e-08 8.98344e-06 39.2101 51.6217 54.1004 ENERGY: 599 379.5339 1427.2021 728.2806 10.8981 -8669.7872 338.1022 0.0000 0.0000 0.0000 -5785.7702 0.0000 -725.0336 -218.5564 49881.6000 -725.0336 -218.5564 BRACKET: 1.20232e-08 5.16826e-06 50.3805 51.6217 54.1004 TIMING: 600 CPU: 129.537, 0.175855/step Wall: 129.537, 0.175855/step, 0.0195394 hours remaining, 10752 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 600 379.5341 1427.2020 728.2806 10.8981 -8669.7873 338.1022 0.0000 0.0000 0.0000 -5785.7702 0.0000 -725.0362 -218.5554 49881.6000 -725.0362 -218.5554 BRACKET: 8.41295e-09 3.76712e-06 51.4975 51.6217 54.1004 WRITING COORDINATES TO DCD FILE AT STEP 600 ENERGY: 601 379.5341 1427.2020 728.2806 10.8981 -8669.7873 338.1022 0.0000 0.0000 0.0000 -5785.7702 0.0000 -725.0365 -218.5553 49881.6000 -725.0365 -218.5553 BRACKET: 8.05192e-09 3.76712e-06 51.6093 51.6217 54.1004 NEW SEARCH DIRECTION INITIAL STEP: 0.002048 GRADIENT TOLERANCE: 20.4951 ENERGY: 602 372.0530 1398.6958 726.7395 10.7002 -8682.4375 338.2773 0.0000 0.0000 0.0000 -5835.9717 0.0000 -900.2769 -151.1247 49881.6000 -900.2769 -151.1247 ENERGY: 603 384.0665 1388.3683 726.4664 10.5743 -8695.2924 342.8061 0.0000 0.0000 0.0000 -5843.0109 0.0000 -1215.7482 -87.3989 49881.6000 -1215.7482 -87.3989 ENERGY: 604 469.7215 1422.3454 729.7542 10.5368 -8721.6112 365.7115 0.0000 0.0000 0.0000 -5723.5418 0.0000 -2263.3875 36.6371 49881.6000 -2263.3875 36.6371 BRACKET: 0.00104718 119.469 -82362.5 42491.9 302410 ENERGY: 605 377.7689 1389.8314 726.4163 10.6089 -8690.9099 340.7726 0.0000 0.0000 0.0000 -5845.5118 0.0000 -1093.1095 -108.6828 49881.6000 -1093.1095 -108.6828 BRACKET: 0.000349061 9.5401 -82362.5 -150.556 42491.9 ENERGY: 606 378.2950 1389.5909 726.4147 10.6051 -8691.3473 340.9528 0.0000 0.0000 0.0000 -5845.4888 0.0000 -1104.6535 -106.5439 49881.6000 -1104.6535 -106.5439 BRACKET: 0.000242538 9.5401 -82362.5 -150.556 4098.49 ENERGY: 607 377.8204 1389.8064 726.4160 10.6086 -8690.9538 340.7904 0.0000 0.0000 0.0000 -5845.5119 0.0000 -1094.2587 -108.4709 49881.6000 -1094.2587 -108.4709 BRACKET: 1.18359e-05 0.0231655 -150.556 274.221 4098.49 ENERGY: 608 377.8033 1389.8147 726.4161 10.6087 -8690.9393 340.7845 0.0000 0.0000 0.0000 -5845.5120 0.0000 -1093.8780 -108.5420 49881.6000 -1093.8780 -108.5420 BRACKET: 1.18359e-06 0.000246812 -150.556 133.299 274.221 ENERGY: 609 377.7981 1389.8172 726.4161 10.6087 -8690.9349 340.7827 0.0000 0.0000 0.0000 -5845.5120 0.0000 -1093.7633 -108.5634 49881.6000 -1093.7633 -108.5634 BRACKET: 7.90917e-07 0.000259596 -150.556 90.8215 133.299 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 610 377.7952 1389.8186 726.4161 10.6087 -8690.9322 340.7817 0.0000 0.0000 0.0000 -5845.5118 0.0000 -1093.6959 -108.5733 49881.6000 -1093.6959 -108.5733 BRACKET: 1.8562e-07 0.000225139 66.6667 90.8215 133.299 ENERGY: 611 377.7979 1389.8173 726.4161 10.6087 -8690.9347 340.7826 0.0000 0.0000 0.0000 -5845.5120 0.0000 -1093.7568 -108.5647 49881.6000 -1093.7568 -108.5647 BRACKET: 6.72553e-08 0.000225563 66.6667 88.4078 90.8215 ENERGY: 612 377.7976 1389.8175 726.4161 10.6087 -8690.9345 340.7826 0.0000 0.0000 0.0000 -5845.5120 0.0000 -1093.7509 -108.5657 49881.6000 -1093.7509 -108.5657 BRACKET: 6.05297e-08 0.000228894 66.6667 86.2352 88.4078 ENERGY: 613 377.7973 1389.8176 726.4161 10.6087 -8690.9343 340.7825 0.0000 0.0000 0.0000 -5845.5120 0.0000 -1093.7457 -108.5667 49881.6000 -1093.7457 -108.5667 BRACKET: 1.15007e-08 3.3309e-06 84.2802 86.2352 88.4078 ENERGY: 614 377.7976 1389.8175 726.4161 10.6087 -8690.9344 340.7825 0.0000 0.0000 0.0000 -5845.5120 0.0000 -1093.7502 -108.5659 49881.6000 -1093.7502 -108.5659 BRACKET: 6.79026e-09 3.3309e-06 85.9709 86.2352 88.4078 NEW SEARCH DIRECTION INITIAL STEP: 0.002048 GRADIENT TOLERANCE: 20.5094 ENERGY: 615 369.8250 1364.3142 725.3806 10.7955 -8705.7212 341.5806 0.0000 0.0000 0.0000 -5893.8252 0.0000 -1230.1580 -121.5284 49881.6000 -1230.1580 -121.5284 ENERGY: 616 384.1743 1357.0660 725.3712 11.0859 -8720.7156 346.2149 0.0000 0.0000 0.0000 -5896.8033 0.0000 -1511.0519 -144.4008 49881.6000 -1511.0519 -144.4008 ENERGY: 617 483.0681 1397.5460 728.4496 11.9697 -8751.3360 367.6212 0.0000 0.0000 0.0000 -5762.6814 0.0000 -2503.4910 -214.5063 49881.6000 -2503.4910 -214.5063 BRACKET: 0.00103467 134.122 -74742.9 57925.6 333645 ENERGY: 618 375.1454 1357.9728 725.2488 10.9469 -8714.1657 343.7189 0.0000 0.0000 0.0000 -5901.1330 0.0000 -1371.1091 -133.3042 49881.6000 -1371.1091 -133.3042 BRACKET: 0.000344891 7.30779 -74742.9 -142.908 57925.6 ENERGY: 619 375.8539 1357.7262 725.2522 10.9599 -8714.8186 343.9350 0.0000 0.0000 0.0000 -5901.0914 0.0000 -1383.8746 -134.3353 49881.6000 -1383.8746 -134.3353 BRACKET: 0.000209824 7.30779 -74742.9 -142.908 5638.77 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 620 375.2143 1357.9465 725.2490 10.9482 -8714.2311 343.7401 0.0000 0.0000 0.0000 -5901.1328 0.0000 -1372.3739 -133.4070 49881.6000 -1372.3739 -133.4070 BRACKET: 0.000196318 7.30779 -74742.9 -142.908 435.024 ENERGY: 621 375.1634 1357.9659 725.2488 10.9473 -8714.1828 343.7244 0.0000 0.0000 0.0000 -5901.1331 0.0000 -1371.4400 -133.3315 49881.6000 -1371.4400 -133.3315 BRACKET: 1.50074e-06 0.000269197 -142.908 8.19282 435.024 NEW SEARCH DIRECTION INITIAL STEP: 0.002048 GRADIENT TOLERANCE: 19.4252 ENERGY: 622 369.2064 1334.2991 724.1876 11.2892 -8728.4100 342.2438 0.0000 0.0000 0.0000 -5947.1839 0.0000 -1366.9867 -198.1503 49881.6000 -1366.9867 -198.1503 ENERGY: 623 385.5437 1327.8381 724.0557 11.6862 -8742.8374 344.3065 0.0000 0.0000 0.0000 -5949.4072 0.0000 -1499.7388 -272.8567 49881.6000 -1499.7388 -272.8567 ENERGY: 624 486.8308 1366.6944 726.5902 12.6408 -8772.2643 359.8864 0.0000 0.0000 0.0000 -5819.6216 0.0000 -2171.9460 -444.3471 49881.6000 -2171.9460 -444.3471 BRACKET: 0.00104781 129.786 -69322.2 56896.2 316750 ENERGY: 625 375.4207 1328.6116 723.9997 11.5009 -8736.3227 342.9300 0.0000 0.0000 0.0000 -5953.8597 0.0000 -1423.1064 -238.1109 49881.6000 -1423.1064 -238.1109 BRACKET: 0.000349269 6.67574 -69322.2 -77.7374 56896.2 ENERGY: 626 376.2282 1328.3774 723.9968 11.5189 -8736.9717 343.0343 0.0000 0.0000 0.0000 -5953.8161 0.0000 -1429.5218 -241.4998 49881.6000 -1429.5218 -241.4998 BRACKET: 0.000207913 6.67574 -69322.2 -77.7374 5602.32 ENERGY: 627 375.4994 1328.5866 723.9993 11.5027 -8736.3878 342.9401 0.0000 0.0000 0.0000 -5953.8596 0.0000 -1423.7380 -238.4514 49881.6000 -1423.7380 -238.4514 BRACKET: 0.000193778 6.67574 -69322.2 -77.7374 490.118 ENERGY: 628 375.4423 1328.6047 723.9996 11.5014 -8736.3405 342.9328 0.0000 0.0000 0.0000 -5953.8597 0.0000 -1423.2793 -238.2039 49881.6000 -1423.2793 -238.2039 BRACKET: 0.000192639 6.67574 -69322.2 -77.7374 78.5927 ENERGY: 629 375.4281 1328.6092 723.9997 11.5011 -8736.3288 342.9310 0.0000 0.0000 0.0000 -5953.8597 0.0000 -1423.1652 -238.1425 49881.6000 -1423.1652 -238.1425 BRACKET: 0.000192354 6.67574 -69322.2 -77.7374 -24.4603 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 630 375.4229 1328.6109 723.9997 11.5010 -8736.3244 342.9303 0.0000 0.0000 0.0000 -5953.8597 0.0000 -1423.1235 -238.1201 49881.6000 -1423.1235 -238.1201 BRACKET: 1.47363e-07 1.2643e-05 -77.7374 -62.2896 -24.4603 ENERGY: 631 375.4238 1328.6106 723.9997 11.5010 -8736.3252 342.9304 0.0000 0.0000 0.0000 -5953.8597 0.0000 -1423.1307 -238.1240 49881.6000 -1423.1307 -238.1240 BRACKET: 6.05249e-08 4.34455e-06 -77.7374 -62.2896 -55.8561 ENERGY: 632 375.4230 1328.6109 723.9997 11.5010 -8736.3246 342.9303 0.0000 0.0000 0.0000 -5953.8597 0.0000 -1423.1250 -238.1209 49881.6000 -1423.1250 -238.1209 BRACKET: 1.77961e-08 1.99762e-06 -62.2896 -60.9917 -55.8561 ENERGY: 633 375.4231 1328.6108 723.9997 11.5010 -8736.3247 342.9304 0.0000 0.0000 0.0000 -5953.8597 0.0000 -1423.1258 -238.1214 49881.6000 -1423.1258 -238.1214 BRACKET: 5.73932e-09 2.96347e-06 -62.2896 -60.9917 -60.215 ENERGY: 634 375.4231 1328.6109 723.9997 11.5010 -8736.3246 342.9303 0.0000 0.0000 0.0000 -5953.8597 0.0000 -1423.1251 -238.1210 49881.6000 -1423.1251 -238.1210 BRACKET: 3.8055e-09 1.679e-06 -62.2896 -60.9917 -60.9142 NEW SEARCH DIRECTION INITIAL STEP: 0.002048 GRADIENT TOLERANCE: 19.0188 ENERGY: 635 368.7663 1307.6751 722.8922 11.6070 -8748.3481 339.1326 0.0000 0.0000 0.0000 -5998.2748 0.0000 -1234.5494 -248.9342 49881.6000 -1234.5494 -248.9342 ENERGY: 636 382.8716 1304.6931 722.8189 11.7270 -8760.5588 339.1671 0.0000 0.0000 0.0000 -5999.2810 0.0000 -1178.1743 -266.2618 49881.6000 -1178.1743 -266.2618 ENERGY: 637 473.9281 1352.6704 725.7848 12.0078 -8785.5554 351.9399 0.0000 0.0000 0.0000 -5869.2244 0.0000 -1454.7663 -309.9522 49881.6000 -1454.7663 -309.9522 BRACKET: 0.00104216 130.057 -65467.4 59852.7 316305 ENERGY: 638 373.5559 1303.8741 722.7246 11.6680 -8754.7087 338.6578 0.0000 0.0000 0.0000 -6004.2283 0.0000 -1188.6353 -257.2851 49881.6000 -1188.6353 -257.2851 BRACKET: 0.000347387 5.95347 -65467.4 -49.5607 59852.7 ENERGY: 639 374.2749 1303.7720 722.7234 11.6738 -8755.2918 338.6678 0.0000 0.0000 0.0000 -6004.1799 0.0000 -1186.2482 -258.1326 49881.6000 -1186.2482 -258.1326 BRACKET: 0.000198279 5.95347 -65467.4 -49.5607 5927.76 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 640 373.6257 1303.8621 722.7244 11.6686 -8754.7669 338.6584 0.0000 0.0000 0.0000 -6004.2278 0.0000 -1188.3826 -257.3688 49881.6000 -1188.3826 -257.3688 BRACKET: 0.000183368 5.95347 -65467.4 -49.5607 548.052 ENERGY: 641 373.5628 1303.8729 722.7246 11.6681 -8754.7145 338.6579 0.0000 0.0000 0.0000 -6004.2283 0.0000 -1188.6099 -257.2935 49881.6000 -1188.6099 -257.2935 BRACKET: 1.65676e-06 0.00044249 -49.5607 10.2001 548.052 NEW SEARCH DIRECTION INITIAL STEP: 0.002048 GRADIENT TOLERANCE: 17.6677 ENERGY: 642 363.7365 1288.6228 721.7075 11.4429 -8764.7207 333.9260 0.0000 0.0000 0.0000 -6045.2851 0.0000 -840.8347 -144.7310 49881.6000 -840.8347 -144.7310 ENERGY: 643 374.5093 1291.0622 721.8179 11.2527 -8774.9147 333.2352 0.0000 0.0000 0.0000 -6043.0374 0.0000 -617.0279 -37.3567 49881.6000 -617.0279 -37.3567 BRACKET: 0.000709393 41.0568 -176677 -54798.4 67632 ENERGY: 644 366.0206 1287.5280 721.6175 11.3533 -8769.2681 333.1002 0.0000 0.0000 0.0000 -6049.6484 0.0000 -725.3263 -96.1227 49881.6000 -725.3263 -96.1227 BRACKET: 0.000354696 6.61099 -54798.4 -53.7336 67632 ENERGY: 645 366.5875 1287.6389 721.6221 11.3428 -8769.8303 333.0558 0.0000 0.0000 0.0000 -6049.5832 0.0000 -712.8158 -90.1983 49881.6000 -712.8158 -90.1983 BRACKET: 0.000178538 4.36331 -54798.4 -53.7336 6698.66 ENERGY: 646 366.0745 1287.5366 721.6178 11.3523 -8769.3242 333.0952 0.0000 0.0000 0.0000 -6049.6478 0.0000 -724.0581 -95.5291 49881.6000 -724.0581 -95.5291 BRACKET: 0.000160923 4.36331 -54798.4 -53.7336 621.356 ENERGY: 647 366.0260 1287.5288 721.6176 11.3532 -8769.2738 333.0997 0.0000 0.0000 0.0000 -6049.6484 0.0000 -725.2000 -96.0640 49881.6000 -725.2000 -96.0640 BRACKET: 1.95731e-06 0.000664599 -53.7336 13.7742 621.356 NEW SEARCH DIRECTION INITIAL STEP: 0.001024 GRADIENT TOLERANCE: 15.9303 ENERGY: 648 358.4990 1279.7205 720.9865 11.2034 -8774.4409 330.3509 0.0000 0.0000 0.0000 -6073.6806 0.0000 -508.8403 -0.0185 49881.6000 -508.8403 -0.0185 ENERGY: 649 356.1796 1275.8488 720.6174 11.0666 -8779.6604 328.5843 0.0000 0.0000 0.0000 -6087.3638 0.0000 -320.9210 95.0595 49881.6000 -320.9210 95.0595 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 650 367.1166 1279.9348 720.6659 10.8326 -8790.2463 328.1276 0.0000 0.0000 0.0000 -6083.5688 0.0000 -29.4400 283.4261 49881.6000 -29.4400 283.4261 BRACKET: 0.000550081 13.6832 -102864 -46362.3 67257.3 ENERGY: 651 358.1418 1275.6116 720.5104 10.9646 -8783.9628 327.8906 0.0000 0.0000 0.0000 -6090.8438 0.0000 -188.2431 172.2667 49881.6000 -188.2431 172.2667 BRACKET: 0.000366721 7.27501 -46362.3 -50.6915 67257.3 ENERGY: 652 358.7127 1275.7956 720.5095 10.9505 -8784.5881 327.8475 0.0000 0.0000 0.0000 -6090.7724 0.0000 -170.6079 183.4017 49881.6000 -170.6079 183.4017 BRACKET: 0.000171583 3.48 -46362.3 -50.6915 6660.71 ENERGY: 653 358.1956 1275.6276 720.5101 10.9631 -8784.0253 327.8857 0.0000 0.0000 0.0000 -6090.8432 0.0000 -186.4624 173.3800 49881.6000 -186.4624 173.3800 BRACKET: 0.000152069 3.48 -46362.3 -50.6915 620.267 ENERGY: 654 358.1471 1275.6132 720.5104 10.9644 -8783.9690 327.8901 0.0000 0.0000 0.0000 -6090.8438 0.0000 -188.0648 172.3780 49881.6000 -188.0648 172.3780 BRACKET: 2.1682e-06 0.00055861 -50.6915 16.4046 620.267 ENERGY: 655 358.1458 1275.6128 720.5104 10.9644 -8783.9675 327.8902 0.0000 0.0000 0.0000 -6090.8438 0.0000 -188.1091 172.3504 49881.6000 -188.1091 172.3504 BRACKET: 2.1682e-07 5.40667e-06 -50.6915 -0.260129 16.4046 NEW SEARCH DIRECTION INITIAL STEP: 0.001024 GRADIENT TOLERANCE: 14.6883 ENERGY: 656 352.8802 1267.8246 719.7130 10.9039 -8790.4605 325.6940 0.0000 0.0000 0.0000 -6113.4448 0.0000 0.5979 259.2900 49881.6000 0.5979 259.2900 ENERGY: 657 352.6779 1263.6161 719.1248 10.8511 -8797.0058 324.4834 0.0000 0.0000 0.0000 -6126.2526 0.0000 163.3146 346.3168 49881.6000 163.3146 346.3168 ENERGY: 658 367.4445 1265.9614 718.5819 10.7688 -8810.2503 325.1420 0.0000 0.0000 0.0000 -6122.3518 0.0000 411.5889 521.6173 49881.6000 411.5889 521.6173 BRACKET: 0.000561472 12.8078 -94609.7 -42220.8 63250.4 ENERGY: 659 356.1696 1262.8316 718.8051 10.8144 -8802.2902 324.2439 0.0000 0.0000 0.0000 -6129.4256 0.0000 275.1919 416.3557 49881.6000 275.1919 416.3557 BRACKET: 0.000374314 7.07384 -42220.8 -61.9149 63250.4 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 660 356.9703 1262.9126 718.7691 10.8093 -8803.0822 324.2652 0.0000 0.0000 0.0000 -6129.3557 0.0000 290.4864 426.8445 49881.6000 290.4864 426.8445 BRACKET: 0.000172528 3.17303 -42220.8 -61.9149 6248.99 ENERGY: 661 356.2464 1262.8374 718.8014 10.8138 -8802.3695 324.2454 0.0000 0.0000 0.0000 -6129.4251 0.0000 276.7365 417.4029 49881.6000 276.7365 417.4029 BRACKET: 0.000152349 3.17303 -42220.8 -61.9149 568.982 ENERGY: 662 356.1781 1262.8322 718.8047 10.8143 -8802.2990 324.2441 0.0000 0.0000 0.0000 -6129.4256 0.0000 275.3637 416.4720 49881.6000 275.3637 416.4720 BRACKET: 2.24208e-06 0.000488298 -61.9149 8.15438 568.982 NEW SEARCH DIRECTION INITIAL STEP: 0.001024 GRADIENT TOLERANCE: 14.3827 ENERGY: 663 353.0364 1254.0261 717.6529 10.8464 -8810.0935 322.9635 0.0000 0.0000 0.0000 -6151.5682 0.0000 415.3950 470.6699 49881.6000 415.3950 470.6699 ENERGY: 664 354.4214 1248.6474 716.6879 10.8826 -8817.9430 322.6765 0.0000 0.0000 0.0000 -6164.6272 0.0000 530.4701 525.7264 49881.6000 530.4701 525.7264 ENERGY: 665 370.7019 1248.2043 715.3283 10.9674 -8833.8121 325.1768 0.0000 0.0000 0.0000 -6163.4333 0.0000 686.2939 639.0723 49881.6000 686.2939 639.0723 BRACKET: 0.000556552 13.059 -94882.8 -45901.8 52465.1 ENERGY: 666 359.7898 1246.7263 715.9571 10.9201 -8825.3312 323.3257 0.0000 0.0000 0.0000 -6168.6121 0.0000 615.5394 578.0621 49881.6000 615.5394 578.0621 BRACKET: 0.000371035 5.17875 -45901.8 -31.416 52465.1 ENERGY: 667 360.6514 1246.6981 715.8844 10.9247 -8826.1763 323.4570 0.0000 0.0000 0.0000 -6168.5608 0.0000 623.8715 584.0959 49881.6000 623.8715 584.0959 BRACKET: 0.000193131 3.98486 -45901.8 -31.416 5207.57 ENERGY: 668 359.8736 1246.7218 715.9498 10.9206 -8825.4157 323.3383 0.0000 0.0000 0.0000 -6168.6117 0.0000 616.3846 578.6644 49881.6000 616.3846 578.6644 BRACKET: 0.000175341 3.98486 -45901.8 -31.416 492.386 ENERGY: 669 359.7981 1246.7259 715.9564 10.9202 -8825.3396 323.3270 0.0000 0.0000 0.0000 -6168.6121 0.0000 615.6241 578.1224 49881.6000 615.6241 578.1224 BRACKET: 1.9767e-06 0.000412077 -31.416 20.9634 492.386 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 670 359.7965 1246.7260 715.9565 10.9202 -8825.3380 323.3267 0.0000 0.0000 0.0000 -6168.6121 0.0000 615.6076 578.1106 49881.6000 615.6076 578.1106 BRACKET: 1.81749e-06 0.000412077 10.7738 20.9634 492.386 NEW SEARCH DIRECTION INITIAL STEP: 0.001024 GRADIENT TOLERANCE: 14.9352 ENERGY: 671 356.3707 1237.4069 714.5525 10.9867 -8833.3968 323.2337 0.0000 0.0000 0.0000 -6190.8464 0.0000 701.7707 605.6793 49881.6000 701.7707 605.6793 ENERGY: 672 357.2519 1231.6723 713.3588 11.0582 -8841.5144 324.1202 0.0000 0.0000 0.0000 -6204.0530 0.0000 761.4985 633.5198 49881.6000 761.4985 633.5198 ENERGY: 673 371.8425 1231.0013 711.6127 11.2166 -8857.9211 328.8826 0.0000 0.0000 0.0000 -6203.3654 0.0000 802.0487 690.4460 49881.6000 802.0487 690.4460 BRACKET: 0.000537371 13.2066 -98928 -48533.3 52436.1 ENERGY: 674 362.1401 1229.5489 712.4114 11.1319 -8849.3799 325.9084 0.0000 0.0000 0.0000 -6208.2393 0.0000 794.0731 660.6262 49881.6000 794.0731 660.6262 BRACKET: 0.000358247 4.8739 -48533.3 -20.6627 52436.1 ENERGY: 675 362.9038 1229.5191 712.3210 11.1401 -8850.2310 326.1567 0.0000 0.0000 0.0000 -6208.1903 0.0000 796.1442 663.5850 49881.6000 796.1442 663.5850 BRACKET: 0.000190903 4.18629 -48533.3 -20.6627 5218.9 ENERGY: 676 362.2144 1229.5442 712.4022 11.1327 -8849.4651 325.9327 0.0000 0.0000 0.0000 -6208.2388 0.0000 794.2924 660.9214 49881.6000 794.2924 660.9214 BRACKET: 0.000174169 4.18629 -48533.3 -20.6627 503.239 ENERGY: 677 362.1475 1229.5484 712.4105 11.1319 -8849.3884 325.9108 0.0000 0.0000 0.0000 -6208.2393 0.0000 794.0952 660.6557 49881.6000 794.0952 660.6557 BRACKET: 0.000172495 4.18629 -48533.3 -20.6627 31.7274 ENERGY: 678 362.1413 1229.5488 712.4112 11.1319 -8849.3812 325.9087 0.0000 0.0000 0.0000 -6208.2393 0.0000 794.0765 660.6307 49881.6000 794.0765 660.6307 BRACKET: 0.000172337 4.18629 -48533.3 -20.6627 -12.6805 NEW SEARCH DIRECTION INITIAL STEP: 0.001024 GRADIENT TOLERANCE: 14.5726 ENERGY: 679 356.8525 1220.8424 711.0537 11.1691 -8856.2788 326.5245 0.0000 0.0000 0.0000 -6229.8366 0.0000 814.0010 669.0153 49881.6000 814.0010 669.0153 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 680 355.8549 1215.7332 709.9181 11.2110 -8863.2320 327.9782 0.0000 0.0000 0.0000 -6242.5367 0.0000 806.7196 676.0241 49881.6000 806.7196 676.0241 ENERGY: 681 366.6805 1216.3530 708.3221 11.3086 -8877.3020 333.4058 0.0000 0.0000 0.0000 -6241.2320 0.0000 710.6257 685.9419 49881.6000 710.6257 685.9419 BRACKET: 0.000536332 12.7001 -95932.4 -46162.3 53522.5 ENERGY: 682 358.7482 1214.2200 709.0659 11.2539 -8869.7259 330.0745 0.0000 0.0000 0.0000 -6246.3634 0.0000 775.6857 681.2797 49881.6000 775.6857 681.2797 BRACKET: 0.000357555 5.13145 -46162.3 -12.1308 53522.5 NEW SEARCH DIRECTION INITIAL STEP: 0.001024 GRADIENT TOLERANCE: 14.287 ENERGY: 683 352.2634 1206.1533 707.8675 11.2307 -8875.5361 330.4931 0.0000 0.0000 0.0000 -6267.5281 0.0000 725.6655 674.8685 49881.6000 725.6655 674.8685 ENERGY: 684 349.8852 1201.5328 706.8747 11.2112 -8881.3909 331.6505 0.0000 0.0000 0.0000 -6280.2365 0.0000 648.6105 666.3045 49881.6000 648.6105 666.3045 ENERGY: 685 357.4926 1202.6532 705.5092 11.1832 -8893.2483 336.1976 0.0000 0.0000 0.0000 -6280.2124 0.0000 413.3269 642.7044 49881.6000 413.3269 642.7044 BRACKET: 0.000533051 12.7084 -95339.8 -47723.5 47974.7 ENERGY: 686 351.6174 1200.3634 706.0893 11.1954 -8887.2874 333.5469 0.0000 0.0000 0.0000 -6284.4750 0.0000 544.6442 655.5742 49881.6000 544.6442 655.5742 BRACKET: 0.000355368 4.26258 -47723.5 -37.3749 47974.7 ENERGY: 687 352.0182 1200.4363 706.0219 11.1940 -8887.8815 333.7781 0.0000 0.0000 0.0000 -6284.4331 0.0000 532.7295 654.3796 49881.6000 532.7295 654.3796 BRACKET: 0.000195225 4.23847 -47723.5 -37.3749 4754.41 ENERGY: 688 351.6557 1200.3691 706.0825 11.1952 -8887.3469 333.5697 0.0000 0.0000 0.0000 -6284.4747 0.0000 543.4644 655.4552 49881.6000 543.4644 655.4552 BRACKET: 0.000179211 4.23847 -47723.5 -37.3749 441.717 ENERGY: 689 351.6212 1200.3640 706.0886 11.1954 -8887.2934 333.5492 0.0000 0.0000 0.0000 -6284.4750 0.0000 544.5262 655.5622 49881.6000 544.5262 655.5622 BRACKET: 1.77936e-06 0.000316076 -37.3749 10.5325 441.717 NEW SEARCH DIRECTION INITIAL STEP: 0.001024 GRADIENT TOLERANCE: 14.1445 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 690 345.7860 1192.8931 704.9248 11.1261 -8893.1987 333.4320 0.0000 0.0000 0.0000 -6305.0367 0.0000 444.2267 640.1592 49881.6000 444.2267 640.1592 ENERGY: 691 344.0484 1189.0341 703.9446 11.0631 -8899.1471 334.0923 0.0000 0.0000 0.0000 -6316.9646 0.0000 317.1210 622.5846 49881.6000 317.1210 622.5846 ENERGY: 692 352.9789 1192.1597 702.5345 10.9559 -8911.1917 337.7858 0.0000 0.0000 0.0000 -6314.7768 0.0000 -17.4910 581.1189 49881.6000 -17.4910 581.1189 BRACKET: 0.000527423 11.928 -92449.4 -43257.9 55913.2 ENERGY: 693 345.9071 1188.6210 703.2381 11.0131 -8904.3895 335.3139 0.0000 0.0000 0.0000 -6320.2963 0.0000 184.0079 605.4427 49881.6000 184.0079 605.4427 BRACKET: 0.000351615 5.51944 -43257.9 -52.5 55913.2 ENERGY: 694 346.3766 1188.7687 703.1573 11.0070 -8905.0664 335.5153 0.0000 0.0000 0.0000 -6320.2415 0.0000 165.3885 603.1303 49881.6000 165.3885 603.1303 BRACKET: 0.000173491 3.33162 -43257.9 -52.5 5526.4 ENERGY: 695 345.9517 1188.6337 703.2299 11.0125 -8904.4569 335.3336 0.0000 0.0000 0.0000 -6320.2955 0.0000 182.1634 605.2148 49881.6000 182.1634 605.2148 BRACKET: 0.000155679 3.33162 -43257.9 -52.5 505.237 ENERGY: 696 345.9115 1188.6223 703.2373 11.0130 -8904.3962 335.3159 0.0000 0.0000 0.0000 -6320.2963 0.0000 183.8234 605.4197 49881.6000 183.8234 605.4197 BRACKET: 1.97916e-06 0.000733338 -52.5 3.27038 505.237 NEW SEARCH DIRECTION INITIAL STEP: 0.001024 GRADIENT TOLERANCE: 12.8294 ENERGY: 697 342.0136 1182.2016 701.9802 10.9425 -8911.1113 334.6216 0.0000 0.0000 0.0000 -6339.3518 0.0000 89.3161 586.4368 49881.6000 89.3161 586.4368 ENERGY: 698 342.0737 1179.3825 700.9132 10.8855 -8917.8700 334.7240 0.0000 0.0000 0.0000 -6349.8911 0.0000 -29.8265 565.7823 49881.6000 -29.8265 565.7823 ENERGY: 699 354.2001 1184.5531 699.3477 10.8125 -8931.5186 337.3370 0.0000 0.0000 0.0000 -6345.2682 0.0000 -341.9212 519.6579 49881.6000 -341.9212 519.6579 BRACKET: 0.000544872 10.5394 -81497.8 -34518.1 60154.5 TIMING: 700 CPU: 147.017, 0.174793/step Wall: 147.017, 0.174793/step, 0.0145661 hours remaining, 10752 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 700 344.6379 1179.6003 700.2536 10.8524 -8922.8341 335.3048 0.0000 0.0000 0.0000 -6352.1851 0.0000 -132.4189 549.6802 49881.6000 -132.4189 549.6802 BRACKET: 0.000363248 6.91688 -34518.1 -54.191 60154.5 WRITING COORDINATES TO DCD FILE AT STEP 700 ENERGY: 701 345.3016 1179.8343 700.1493 10.8474 -8923.7000 335.4494 0.0000 0.0000 0.0000 -6352.1179 0.0000 -151.5921 546.7856 49881.6000 -151.5921 546.7856 BRACKET: 0.000155754 2.29394 -34518.1 -54.191 5946.92 ENERGY: 702 344.7013 1179.6211 700.2430 10.8519 -8922.9205 335.3187 0.0000 0.0000 0.0000 -6352.1844 0.0000 -134.3165 549.3939 49881.6000 -134.3165 549.3939 BRACKET: 0.000135004 2.29394 -34518.1 -54.191 545.732 ENERGY: 703 344.6442 1179.6024 700.2526 10.8524 -8922.8428 335.3062 0.0000 0.0000 0.0000 -6352.1851 0.0000 -132.6086 549.6514 49881.6000 -132.6086 549.6514 BRACKET: 2.3055e-06 0.000685154 -54.191 5.79976 545.732 NEW SEARCH DIRECTION INITIAL STEP: 0.001024 GRADIENT TOLERANCE: 11.9667 ENERGY: 704 342.3076 1173.7216 698.9908 10.8134 -8930.2930 334.0976 0.0000 0.0000 0.0000 -6370.3620 0.0000 -177.6670 528.2701 49881.6000 -177.6670 528.2701 ENERGY: 705 343.6394 1171.0231 697.9354 10.7953 -8937.7847 333.6541 0.0000 0.0000 0.0000 -6380.7373 0.0000 -245.4397 505.9863 49881.6000 -245.4397 505.9863 ENERGY: 706 357.3681 1175.1824 696.4422 10.8228 -8952.9030 335.0585 0.0000 0.0000 0.0000 -6378.0291 0.0000 -449.2129 458.5859 49881.6000 -449.2129 458.5859 BRACKET: 0.000553321 10.3753 -77415.6 -35102.2 49860.7 ENERGY: 707 347.5219 1171.1973 697.2182 10.7963 -8944.0162 333.8642 0.0000 0.0000 0.0000 -6383.4183 0.0000 -318.6876 486.8275 49881.6000 -318.6876 486.8275 BRACKET: 0.000368881 5.38919 -35102.2 -34.4427 49860.7 ENERGY: 708 348.2770 1171.3985 697.1279 10.7977 -8944.9028 333.9363 0.0000 0.0000 0.0000 -6383.3655 0.0000 -330.3394 484.0543 49881.6000 -330.3394 484.0543 BRACKET: 0.000174171 2.68093 -35102.2 -34.4427 4945.96 ENERGY: 709 347.5951 1171.2155 697.2091 10.7965 -8944.1048 333.8709 0.0000 0.0000 0.0000 -6383.4178 0.0000 -319.8384 486.5511 49881.6000 -319.8384 486.5511 BRACKET: 0.0001547 2.68093 -35102.2 -34.4427 463.512 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 710 347.5292 1171.1991 697.2173 10.7964 -8944.0251 333.8648 0.0000 0.0000 0.0000 -6383.4183 0.0000 -318.8025 486.7998 49881.6000 -318.8025 486.7998 BRACKET: 2.16344e-06 0.000463618 -34.4427 15.3524 463.512 ENERGY: 711 347.5268 1171.1985 697.2176 10.7964 -8944.0222 333.8646 0.0000 0.0000 0.0000 -6383.4183 0.0000 -318.7649 486.8089 49881.6000 -318.7649 486.8089 BRACKET: 2.16344e-07 2.3381e-06 -34.4427 -0.943908 15.3524 NEW SEARCH DIRECTION INITIAL STEP: 0.001024 GRADIENT TOLERANCE: 12.43 ENERGY: 712 345.4721 1165.0967 696.0371 10.7587 -8951.5934 332.4176 0.0000 0.0000 0.0000 -6401.8112 0.0000 -307.1360 467.3708 49881.6000 -307.1360 467.3708 ENERGY: 713 346.8969 1162.0104 695.0439 10.7415 -8959.2138 331.7322 0.0000 0.0000 0.0000 -6412.7890 0.0000 -318.7001 447.3021 49881.6000 -318.7001 447.3021 ENERGY: 714 360.1734 1164.8978 693.6221 10.7688 -8974.6016 332.6458 0.0000 0.0000 0.0000 -6412.4936 0.0000 -411.3266 405.2852 49881.6000 -411.3266 405.2852 BRACKET: 0.000533514 10.9779 -82584 -40890.4 42598.7 ENERGY: 715 351.6655 1161.9148 694.2529 10.7446 -8966.7321 331.7988 0.0000 0.0000 0.0000 -6416.3556 0.0000 -352.5405 427.0002 49881.6000 -352.5405 427.0002 BRACKET: 0.000355676 3.86203 -40890.4 -7.85518 42598.7 NEW SEARCH DIRECTION INITIAL STEP: 0.001024 GRADIENT TOLERANCE: 12.866 ENERGY: 716 348.5089 1155.9964 693.0766 10.5993 -8973.4763 330.5350 0.0000 0.0000 0.0000 -6434.7601 0.0000 -285.7325 424.7393 49881.6000 -285.7325 424.7393 ENERGY: 717 348.9105 1153.1917 692.0759 10.4658 -8980.2670 330.0353 0.0000 0.0000 0.0000 -6445.5877 0.0000 -243.2015 421.5503 49881.6000 -243.2015 421.5503 ENERGY: 718 360.3843 1156.9349 690.6041 10.2341 -8993.9861 331.3399 0.0000 0.0000 0.0000 -6444.4887 0.0000 -230.8024 412.5360 49881.6000 -230.8024 412.5360 BRACKET: 0.000517517 10.8276 -84735.5 -40810.2 47218.9 ENERGY: 719 352.4620 1153.3763 691.3053 10.3525 -8986.6078 330.2569 0.0000 0.0000 0.0000 -6448.8548 0.0000 -225.4247 417.7855 49881.6000 -225.4247 417.7855 BRACKET: 0.000345011 4.36607 -40810.2 -26.3666 47218.9 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 720 353.0699 1153.5706 691.2260 10.3400 -8987.3436 330.3252 0.0000 0.0000 0.0000 -6448.8117 0.0000 -224.7145 417.3006 49881.6000 -224.7145 417.3006 BRACKET: 0.000178515 3.26706 -40810.2 -26.3666 4692.79 ENERGY: 721 352.5210 1153.3941 691.2973 10.3512 -8986.6816 330.2634 0.0000 0.0000 0.0000 -6448.8546 0.0000 -225.3433 417.7353 49881.6000 -225.3433 417.7353 BRACKET: 0.000161866 3.26706 -40810.2 -26.3666 445.507 ENERGY: 722 352.4687 1153.3783 691.3044 10.3523 -8986.6162 330.2577 0.0000 0.0000 0.0000 -6448.8548 0.0000 -225.4149 417.7801 49881.6000 -225.4149 417.7801 BRACKET: 0.000160228 3.26706 -40810.2 -26.3666 27.739 ENERGY: 723 352.4632 1153.3766 691.3051 10.3525 -8986.6093 330.2571 0.0000 0.0000 0.0000 -6448.8548 0.0000 -225.4229 417.7845 49881.6000 -225.4229 417.7845 BRACKET: 0.000160054 3.26706 -40810.2 -26.3666 -16.675 ENERGY: 724 352.4621 1153.3763 691.3053 10.3525 -8986.6079 330.2569 0.0000 0.0000 0.0000 -6448.8548 0.0000 -225.4245 417.7854 49881.6000 -225.4245 417.7854 BRACKET: 3.7998e-08 9.02027e-06 -26.3666 -25.3974 -16.675 ENERGY: 725 352.4622 1153.3763 691.3053 10.3525 -8986.6081 330.2570 0.0000 0.0000 0.0000 -6448.8548 0.0000 -225.4243 417.7853 49881.6000 -225.4243 417.7853 BRACKET: 7.21961e-09 3.29967e-06 -26.3666 -25.3974 -24.5251 ENERGY: 726 352.4621 1153.3763 691.3053 10.3525 -8986.6080 330.2569 0.0000 0.0000 0.0000 -6448.8548 0.0000 -225.4245 417.7854 49881.6000 -225.4245 417.7854 BRACKET: 3.41982e-09 5.10483e-06 -25.3974 -25.3101 -24.5251 ENERGY: 727 352.4621 1153.3763 691.3053 10.3525 -8986.6080 330.2569 0.0000 0.0000 0.0000 -6448.8548 0.0000 -225.4245 417.7854 49881.6000 -225.4245 417.7854 BRACKET: 6.49765e-10 1.80516e-06 -25.3974 -25.3101 -25.2318 ENERGY: 728 352.4621 1153.3763 691.3053 10.3525 -8986.6080 330.2569 0.0000 0.0000 0.0000 -6448.8548 0.0000 -225.4245 417.7854 49881.6000 -225.4245 417.7854 BRACKET: 3.7276e-10 1.80516e-06 -25.3974 -25.3101 -25.3022 NEW SEARCH DIRECTION INITIAL STEP: 0.001024 GRADIENT TOLERANCE: 12.1123 ENERGY: 729 348.2976 1147.8208 690.1794 10.0179 -8992.0518 329.4015 0.0000 0.0000 0.0000 -6466.3346 0.0000 -106.7758 446.1073 49881.6000 -106.7758 446.1073 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 730 347.7879 1145.2149 689.2698 9.6952 -8997.5357 329.2636 0.0000 0.0000 0.0000 -6476.3044 0.0000 -11.5013 473.0188 49881.6000 -11.5013 473.0188 ENERGY: 731 357.7122 1148.8642 688.1039 9.0852 -9008.6236 331.1547 0.0000 0.0000 0.0000 -6473.7035 0.0000 109.0923 522.7608 49881.6000 109.0923 522.7608 BRACKET: 0.000526053 9.96984 -78280 -35448.8 50330.6 ENERGY: 732 350.1225 1145.2903 688.6817 9.4373 -9002.0996 329.6938 0.0000 0.0000 0.0000 -6478.8739 0.0000 49.6750 494.2473 49881.6000 49.6750 494.2473 BRACKET: 0.000350702 5.17047 -35448.8 -10.2896 50330.6 NEW SEARCH DIRECTION INITIAL STEP: 0.001024 GRADIENT TOLERANCE: 11.4512 ENERGY: 733 346.0919 1139.3666 687.7960 9.0118 -9007.1852 329.2044 0.0000 0.0000 0.0000 -6495.7146 0.0000 196.3398 544.5905 49881.6000 196.3398 544.5905 ENERGY: 734 345.3440 1136.1884 687.1394 8.6100 -9012.3053 329.3907 0.0000 0.0000 0.0000 -6505.6328 0.0000 321.2587 593.4554 49881.6000 321.2587 593.4554 ENERGY: 735 353.6395 1138.0811 686.5191 7.8766 -9022.6520 331.8045 0.0000 0.0000 0.0000 -6504.7312 0.0000 506.0096 686.8680 49881.6000 506.0096 686.8680 BRACKET: 0.000531906 9.91828 -75442.7 -36434 41538 ENERGY: 736 347.5997 1135.7031 686.7341 8.2556 -9017.1231 330.1786 0.0000 0.0000 0.0000 -6508.6520 0.0000 418.3983 637.8206 49881.6000 418.3983 637.8206 BRACKET: 0.000354604 3.92079 -36434 5.15925 41538 NEW SEARCH DIRECTION INITIAL STEP: 0.001024 GRADIENT TOLERANCE: 11.7824 ENERGY: 737 343.8547 1129.7570 686.0145 7.9291 -9023.1498 330.0260 0.0000 0.0000 0.0000 -6525.5685 0.0000 550.6738 690.0932 49881.6000 550.6738 690.0932 ENERGY: 738 343.0935 1126.6551 685.4834 7.6297 -9029.2140 330.5664 0.0000 0.0000 0.0000 -6535.7860 0.0000 661.2084 741.0993 49881.6000 661.2084 741.0993 ENERGY: 739 350.4769 1128.9869 684.9887 7.1114 -9041.4583 333.7504 0.0000 0.0000 0.0000 -6536.1441 0.0000 817.2589 839.5139 49881.6000 817.2589 839.5139 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 740 400.8195 1167.8136 686.2769 6.3951 -9066.3933 348.8142 0.0000 0.0000 0.0000 -6456.2740 0.0000 871.6005 1024.7111 49881.6000 871.6005 1024.7111 BRACKET: 0.0010321 79.87 -39938.3 37895.1 194668 ENERGY: 741 345.4032 1126.4303 685.1348 7.3502 -9035.4806 331.8481 0.0000 0.0000 0.0000 -6539.3140 0.0000 752.1251 792.1961 49881.6000 752.1251 792.1961 BRACKET: 0.000344034 3.528 -39938.3 5.64411 37895.1 NEW SEARCH DIRECTION INITIAL STEP: 0.002048 GRADIENT TOLERANCE: 11.58 ENERGY: 742 341.9996 1118.7148 683.7563 7.1468 -9049.4275 332.5938 0.0000 0.0000 0.0000 -6565.2161 0.0000 901.6709 878.8653 49881.6000 901.6709 878.8653 ENERGY: 743 351.4100 1122.3060 683.0858 7.0030 -9063.5263 336.1482 0.0000 0.0000 0.0000 -6563.5734 0.0000 965.6835 962.7403 49881.6000 965.6835 962.7403 BRACKET: 0.000684847 25.9021 -115800 -35449.4 45114.7 ENERGY: 744 344.5642 1118.9034 683.3737 7.0761 -9055.6180 333.8087 0.0000 0.0000 0.0000 -6567.8919 0.0000 940.3680 916.1059 49881.6000 940.3680 916.1059 BRACKET: 0.000342423 4.3185 -35449.4 -13.0985 45114.7 ENERGY: 745 345.0681 1119.0844 683.3349 7.0679 -9056.4063 334.0024 0.0000 0.0000 0.0000 -6567.8486 0.0000 944.1041 920.8065 49881.6000 944.1041 920.8065 BRACKET: 0.000169965 2.67573 -35449.4 -13.0985 4493.93 ENERGY: 746 344.6128 1118.9199 683.3697 7.0753 -9055.6971 333.8277 0.0000 0.0000 0.0000 -6567.8917 0.0000 940.7510 916.5738 49881.6000 940.7510 916.5738 BRACKET: 0.000152719 2.67573 -35449.4 -13.0985 437.574 ENERGY: 747 344.5691 1118.9051 683.3733 7.0760 -9055.6259 333.8106 0.0000 0.0000 0.0000 -6567.8919 0.0000 940.4066 916.1530 49881.6000 940.4066 916.1530 BRACKET: 0.000150995 2.67573 -35449.4 -13.0985 31.9668 ENERGY: 748 344.5649 1118.9037 683.3736 7.0761 -9055.6192 333.8090 0.0000 0.0000 0.0000 -6567.8919 0.0000 940.3736 916.1128 49881.6000 940.3736 916.1128 BRACKET: 0.000150831 2.67573 -35449.4 -13.0985 -6.50155 NEW SEARCH DIRECTION INITIAL STEP: 0.001024 GRADIENT TOLERANCE: 10.4769 ENERGY: 749 342.3551 1113.3533 682.5203 7.1445 -9062.2135 333.6821 0.0000 0.0000 0.0000 -6583.1580 0.0000 986.5323 957.2767 49881.6000 986.5323 957.2767 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 750 343.3911 1110.3672 681.8462 7.2171 -9068.8429 334.2025 0.0000 0.0000 0.0000 -6591.8187 0.0000 1013.0819 998.1758 49881.6000 1013.0819 998.1758 ENERGY: 751 355.2215 1112.0924 681.0366 7.3746 -9082.2047 337.2102 0.0000 0.0000 0.0000 -6589.2694 0.0000 1007.5610 1079.4555 49881.6000 1007.5610 1079.4555 BRACKET: 0.000531624 8.66071 -67517.3 -30214.1 44667.3 ENERGY: 752 346.6004 1109.8281 681.4328 7.2787 -9074.2204 335.0993 0.0000 0.0000 0.0000 -6593.9812 0.0000 1020.2678 1031.0855 49881.6000 1020.2678 1031.0855 BRACKET: 0.000354416 4.71175 -30214.1 -25.7381 44667.3 ENERGY: 753 347.2539 1109.8903 681.3816 7.2881 -9075.0169 335.2680 0.0000 0.0000 0.0000 -6593.9350 0.0000 1020.2414 1035.9264 49881.6000 1020.2414 1035.9264 BRACKET: 0.000164261 2.16243 -30214.1 -25.7381 4435.86 ENERGY: 754 346.6636 1109.8327 681.4275 7.2797 -9074.3000 335.1157 0.0000 0.0000 0.0000 -6593.9807 0.0000 1020.2784 1031.5706 49881.6000 1020.2784 1031.5706 BRACKET: 0.000145246 2.16243 -30214.1 -25.7381 420.358 ENERGY: 755 346.6067 1109.8285 681.4322 7.2788 -9074.2283 335.1009 0.0000 0.0000 0.0000 -6593.9811 0.0000 1020.2701 1031.1352 49881.6000 1020.2701 1031.1352 BRACKET: 0.000143344 2.16243 -30214.1 -25.7381 18.8676 ENERGY: 756 346.6010 1109.8281 681.4327 7.2788 -9074.2212 335.0995 0.0000 0.0000 0.0000 -6593.9812 0.0000 1020.2680 1031.0904 49881.6000 1020.2680 1031.0904 BRACKET: 2.11283e-07 0.000107073 -25.7381 -21.2775 18.8676 ENERGY: 757 346.6016 1109.8282 681.4327 7.2788 -9074.2219 335.0996 0.0000 0.0000 0.0000 -6593.9812 0.0000 1020.2681 1031.0947 49881.6000 1020.2681 1031.0947 BRACKET: 1.90155e-07 0.000107719 -21.2775 -17.2624 18.8676 ENERGY: 758 346.6021 1109.8282 681.4326 7.2788 -9074.2226 335.0997 0.0000 0.0000 0.0000 -6593.9812 0.0000 1020.2682 1031.0987 49881.6000 1020.2682 1031.0987 BRACKET: 3.61295e-08 1.69117e-06 -21.2775 -17.2624 -13.649 ENERGY: 759 346.6016 1109.8282 681.4327 7.2788 -9074.2220 335.0996 0.0000 0.0000 0.0000 -6593.9812 0.0000 1020.2681 1031.0951 49881.6000 1020.2681 1031.0951 BRACKET: 2.07269e-08 6.46281e-07 -21.2775 -17.2624 -16.9012 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 760 346.6016 1109.8282 681.4327 7.2788 -9074.2219 335.0996 0.0000 0.0000 0.0000 -6593.9812 0.0000 1020.2681 1031.0948 49881.6000 1020.2681 1031.0948 BRACKET: 1.91866e-08 6.46281e-07 -21.2775 -17.2624 -17.2263 ENERGY: 761 346.6016 1109.8282 681.4327 7.2788 -9074.2219 335.0996 0.0000 0.0000 0.0000 -6593.9812 0.0000 1020.2681 1031.0947 49881.6000 1020.2681 1031.0947 BRACKET: 1.90326e-08 6.46281e-07 -21.2775 -17.2624 -17.2588 NEW SEARCH DIRECTION INITIAL STEP: 0.001024 GRADIENT TOLERANCE: 9.97253 ENERGY: 762 344.6487 1103.5386 680.4734 7.4145 -9079.6673 334.9012 0.0000 0.0000 0.0000 -6608.6909 0.0000 1044.5284 1071.8131 49881.6000 1044.5284 1071.8131 ENERGY: 763 345.5849 1099.7605 679.6730 7.5542 -9085.1474 335.3297 0.0000 0.0000 0.0000 -6617.2451 0.0000 1050.2993 1112.2027 49881.6000 1050.2993 1112.2027 ENERGY: 764 356.1404 1099.7450 678.5504 7.8451 -9096.1959 338.0838 0.0000 0.0000 0.0000 -6615.8310 0.0000 1006.6696 1192.3346 49881.6000 1006.6696 1192.3346 BRACKET: 0.000535072 8.55425 -65217.1 -30672.4 38636.9 ENERGY: 765 348.8284 1098.5129 679.0972 7.6811 -9090.0221 336.2354 0.0000 0.0000 0.0000 -6619.6671 0.0000 1040.0706 1147.7991 49881.6000 1040.0706 1147.7991 BRACKET: 0.000356715 3.83606 -30672.4 -28.7663 38636.9 ENERGY: 766 349.3974 1098.4956 679.0336 7.6973 -9090.6383 336.3846 0.0000 0.0000 0.0000 -6619.6298 0.0000 1037.7512 1152.2568 49881.6000 1037.7512 1152.2568 BRACKET: 0.000177821 2.42195 -30672.4 -28.7663 3832.2 ENERGY: 767 348.8837 1098.5098 679.0907 7.6827 -9090.0837 336.2500 0.0000 0.0000 0.0000 -6619.6668 0.0000 1039.8489 1148.2449 49881.6000 1039.8489 1148.2449 BRACKET: 0.000159932 2.42195 -30672.4 -28.7663 357.286 ENERGY: 768 348.8339 1098.5126 679.0965 7.6813 -9090.0282 336.2369 0.0000 0.0000 0.0000 -6619.6671 0.0000 1040.0486 1147.8437 49881.6000 1040.0486 1147.8437 BRACKET: 1.98771e-06 0.000265063 -28.7663 9.83798 357.286 NEW SEARCH DIRECTION INITIAL STEP: 0.001024 GRADIENT TOLERANCE: 10.09 ENERGY: 769 345.6121 1092.6141 677.9655 7.7847 -9094.6048 336.3244 0.0000 0.0000 0.0000 -6634.3040 0.0000 1037.0313 1171.9792 49881.6000 1037.0313 1171.9792 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 770 345.0399 1089.2219 677.0061 7.8934 -9099.2119 337.0434 0.0000 0.0000 0.0000 -6643.0072 0.0000 1015.6864 1195.4881 49881.6000 1015.6864 1195.4881 ENERGY: 771 351.8562 1089.9644 675.6032 8.1268 -9108.5286 340.3915 0.0000 0.0000 0.0000 -6642.5866 0.0000 918.0465 1240.7044 49881.6000 918.0465 1240.7044 BRACKET: 0.00052334 8.70319 -66910.4 -32889.4 35360.6 ENERGY: 772 347.0005 1088.3264 676.2436 8.0033 -9103.6894 338.3387 0.0000 0.0000 0.0000 -6645.7769 0.0000 977.7185 1217.5693 49881.6000 977.7185 1217.5693 BRACKET: 0.000348894 3.1903 -32889.4 -14.8026 35360.6 ENERGY: 773 347.3578 1088.3691 676.1713 8.0154 -9104.1720 338.5130 0.0000 0.0000 0.0000 -6645.7455 0.0000 972.6294 1219.9051 49881.6000 972.6294 1219.9051 BRACKET: 0.000186339 2.76962 -32889.4 -14.8026 3518.05 ENERGY: 774 347.0350 1088.3295 676.2363 8.0045 -9103.7377 338.3558 0.0000 0.0000 0.0000 -6645.7766 0.0000 977.2180 1217.8027 49881.6000 977.2180 1217.8027 BRACKET: 0.000170084 2.76962 -32889.4 -14.8026 338.441 ENERGY: 775 347.0040 1088.3267 676.2429 8.0034 -9103.6942 338.3404 0.0000 0.0000 0.0000 -6645.7768 0.0000 977.6686 1217.5927 49881.6000 977.6686 1217.5927 BRACKET: 0.000168458 2.76962 -32889.4 -14.8026 20.5211 ENERGY: 776 347.0013 1088.3265 676.2435 8.0033 -9103.6905 338.3390 0.0000 0.0000 0.0000 -6645.7769 0.0000 977.7077 1217.5744 49881.6000 977.7077 1217.5744 BRACKET: 0.000168317 2.76962 -32889.4 -14.8026 -7.0909 NEW SEARCH DIRECTION INITIAL STEP: 0.001024 GRADIENT TOLERANCE: 10.2644 ENERGY: 777 342.6204 1083.4527 675.0923 8.0004 -9108.3321 338.8104 0.0000 0.0000 0.0000 -6660.3559 0.0000 938.9930 1211.2466 49881.6000 938.9930 1211.2466 ENERGY: 778 340.9855 1080.9143 674.1338 8.0026 -9113.0069 339.9108 0.0000 0.0000 0.0000 -6669.0598 0.0000 881.8960 1204.1342 49881.6000 881.8960 1204.1342 ENERGY: 779 345.9768 1082.8579 672.7948 8.0225 -9122.4547 344.0167 0.0000 0.0000 0.0000 -6668.7860 0.0000 712.7047 1187.7782 49881.6000 712.7047 1187.7782 BRACKET: 0.000511843 8.70394 -68239.9 -33773.5 35453.2 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 780 342.0445 1080.6930 673.3835 8.0097 -9117.6042 341.5970 0.0000 0.0000 0.0000 -6671.8765 0.0000 808.4178 1196.4859 49881.6000 808.4178 1196.4859 BRACKET: 0.000341229 3.09051 -33773.5 -21.2744 35453.2 ENERGY: 781 342.3076 1080.7991 673.3156 8.0107 -9118.0875 341.8087 0.0000 0.0000 0.0000 -6671.8458 0.0000 799.7104 1195.6472 49881.6000 799.7104 1195.6472 BRACKET: 0.000184112 2.8167 -33773.5 -21.2744 3520.25 ENERGY: 782 342.0695 1080.7025 673.3767 8.0098 -9117.6523 341.6178 0.0000 0.0000 0.0000 -6671.8761 0.0000 807.5577 1196.4044 49881.6000 807.5577 1196.4044 BRACKET: 0.000168401 2.8167 -33773.5 -21.2744 332.831 ENERGY: 783 342.0470 1080.6939 673.3828 8.0097 -9117.6091 341.5990 0.0000 0.0000 0.0000 -6671.8765 0.0000 808.3317 1196.4775 49881.6000 808.3317 1196.4775 BRACKET: 1.74574e-06 0.000497224 -21.2744 14.135 332.831 ENERGY: 784 342.0465 1080.6937 673.3830 8.0097 -9117.6081 341.5986 0.0000 0.0000 0.0000 -6671.8765 0.0000 808.3491 1196.4792 49881.6000 808.3491 1196.4792 BRACKET: 1.74574e-07 3.72085e-06 -21.2744 6.95139 14.135 NEW SEARCH DIRECTION INITIAL STEP: 0.001024 GRADIENT TOLERANCE: 10.0845 ENERGY: 785 338.3377 1076.3223 672.3217 7.8879 -9122.9782 342.0325 0.0000 0.0000 0.0000 -6686.0760 0.0000 751.6101 1170.1150 49881.6000 751.6101 1170.1150 ENERGY: 786 337.5195 1074.1747 671.4257 7.7729 -9128.3804 343.0690 0.0000 0.0000 0.0000 -6694.4185 0.0000 676.6958 1142.7243 49881.6000 676.6958 1142.7243 ENERGY: 787 344.5766 1076.5638 670.1303 7.5631 -9139.2756 346.9680 0.0000 0.0000 0.0000 -6693.4738 0.0000 472.5381 1085.1394 49881.6000 472.5381 1085.1394 BRACKET: 0.000509445 8.34253 -66379 -31850.7 37488.6 ENERGY: 788 339.3226 1074.1655 670.7478 7.6730 -9133.3753 344.5579 0.0000 0.0000 0.0000 -6696.9085 0.0000 591.8021 1116.6914 49881.6000 591.8021 1116.6914 BRACKET: 0.00033963 3.43468 -31850.7 -20.2407 37488.6 ENERGY: 789 339.6954 1074.2881 670.6773 7.6617 -9133.9630 344.7666 0.0000 0.0000 0.0000 -6696.8739 0.0000 580.8321 1113.5895 49881.6000 580.8321 1113.5895 BRACKET: 0.000174521 2.48997 -31850.7 -20.2407 3724.46 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 790 339.3584 1074.1766 670.7406 7.6719 -9133.4338 344.5784 0.0000 0.0000 0.0000 -6696.9079 0.0000 590.7163 1116.3834 49881.6000 590.7163 1116.3834 BRACKET: 0.00015801 2.48997 -31850.7 -20.2407 354.188 ENERGY: 791 339.3262 1074.1666 670.7470 7.6729 -9133.3812 344.5599 0.0000 0.0000 0.0000 -6696.9085 0.0000 591.6933 1116.6603 49881.6000 591.6933 1116.6603 BRACKET: 1.83454e-06 0.000553186 -20.2407 17.1989 354.188 ENERGY: 792 339.3252 1074.1663 670.7472 7.6729 -9133.3795 344.5594 0.0000 0.0000 0.0000 -6696.9085 0.0000 591.7238 1116.6690 49881.6000 591.7238 1116.6690 BRACKET: 1.70249e-06 0.000553186 6.70824 17.1989 354.188 NEW SEARCH DIRECTION INITIAL STEP: 0.001024 GRADIENT TOLERANCE: 9.71329 ENERGY: 793 337.1582 1069.9187 669.7282 7.4923 -9139.2311 344.2632 0.0000 0.0000 0.0000 -6710.6705 0.0000 555.6922 1094.1719 49881.6000 555.6922 1094.1719 ENERGY: 794 337.6743 1067.8807 668.8699 7.3206 -9145.1113 344.5360 0.0000 0.0000 0.0000 -6718.8298 0.0000 501.9344 1070.4770 49881.6000 501.9344 1070.4770 ENERGY: 795 346.7686 1070.4418 667.6359 7.0043 -9156.9418 346.8006 0.0000 0.0000 0.0000 -6718.2906 0.0000 341.4967 1019.8037 49881.6000 341.4967 1019.8037 BRACKET: 0.000511597 8.15928 -64275.6 -31383.9 34591.8 ENERGY: 796 340.6611 1067.9954 668.2023 7.1656 -9150.7294 345.3269 0.0000 0.0000 0.0000 -6721.3782 0.0000 434.3708 1046.9045 49881.6000 434.3708 1046.9045 BRACKET: 0.000341065 3.08763 -31383.9 -17.441 34591.8 ENERGY: 797 341.1387 1068.1306 668.1377 7.1490 -9151.3498 345.4458 0.0000 0.0000 0.0000 -6721.3480 0.0000 425.9511 1044.2435 49881.6000 425.9511 1044.2435 BRACKET: 0.000180225 2.54839 -31383.9 -17.441 3439.19 ENERGY: 798 340.7075 1068.0078 668.1958 7.1639 -9150.7916 345.3385 0.0000 0.0000 0.0000 -6721.3782 0.0000 433.5357 1046.6372 49881.6000 433.5357 1046.6372 BRACKET: 0.000164141 2.54839 -31383.9 -17.441 328.184 ENERGY: 799 340.6697 1067.9977 668.2011 7.1653 -9150.7410 345.3291 0.0000 0.0000 0.0000 -6721.3782 0.0000 434.2155 1046.8550 49881.6000 434.2155 1046.8550 BRACKET: 0.000162687 2.54839 -31383.9 -17.441 47.0591 TIMING: 800 CPU: 164.257, 0.172404/step Wall: 164.257, 0.172404/step, 0.009578 hours remaining, 10752 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 800 340.6631 1067.9959 668.2020 7.1655 -9150.7321 345.3274 0.0000 0.0000 0.0000 -6721.3782 0.0000 434.3352 1046.8931 49881.6000 434.3352 1046.8931 BRACKET: 0.00016243 2.54839 -31383.9 -17.441 -2.65299 NEW SEARCH DIRECTION INITIAL STEP: 0.001024 GRADIENT TOLERANCE: 9.83165 WRITING COORDINATES TO DCD FILE AT STEP 800 ENERGY: 801 338.8999 1063.9958 667.3113 6.9971 -9156.3085 343.9851 0.0000 0.0000 0.0000 -6735.1194 0.0000 445.6650 1040.4326 49881.6000 445.6650 1040.4326 ENERGY: 802 339.5509 1062.2157 666.5984 6.8374 -9161.9039 343.2125 0.0000 0.0000 0.0000 -6743.4890 0.0000 439.2090 1033.0551 49881.6000 439.2090 1033.0551 ENERGY: 803 348.0964 1065.3263 665.7073 6.5442 -9173.1541 343.3803 0.0000 0.0000 0.0000 -6744.0995 0.0000 372.9838 1015.5966 49881.6000 372.9838 1015.5966 ENERGY: 804 394.3471 1098.3141 666.0632 6.0616 -9195.8847 350.6439 0.0000 0.0000 0.0000 -6680.4548 0.0000 27.9323 970.7759 49881.6000 27.9323 970.7759 BRACKET: 0.00100241 63.6447 -34019.4 30406.5 160418 ENERGY: 805 342.8615 1062.7499 666.0388 6.6782 -9167.8394 343.0160 0.0000 0.0000 0.0000 -6746.4950 0.0000 413.0563 1024.2582 49881.6000 413.0563 1024.2582 BRACKET: 0.000334138 3.00594 -34019.4 -8.94224 30406.5 NEW SEARCH DIRECTION INITIAL STEP: 0.002048 GRADIENT TOLERANCE: 9.99446 ENERGY: 806 340.3117 1058.0374 664.6570 6.4336 -9177.0029 339.2513 0.0000 0.0000 0.0000 -6768.3119 0.0000 524.2134 1037.8727 49881.6000 524.2134 1037.8727 ENERGY: 807 347.5946 1062.3894 663.8872 6.2155 -9186.2271 337.7918 0.0000 0.0000 0.0000 -6768.3486 0.0000 563.1453 1048.3843 49881.6000 563.1453 1048.3843 ENERGY: 808 391.7408 1098.4055 664.1955 5.8579 -9204.8644 341.8094 0.0000 0.0000 0.0000 -6702.8553 0.0000 424.5848 1060.2653 49881.6000 424.5848 1060.2653 BRACKET: 0.000981784 65.4933 -33391.9 33185.1 167252 ENERGY: 809 342.7372 1059.0858 664.1941 6.3209 -9181.6235 338.2311 0.0000 0.0000 0.0000 -6771.0543 0.0000 552.7649 1043.5306 49881.6000 552.7649 1043.5306 BRACKET: 0.000327261 2.74237 -33391.9 -7.26801 33185.1 NEW SEARCH DIRECTION INITIAL STEP: 0.002048 GRADIENT TOLERANCE: 9.35729 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 810 339.0866 1055.4657 662.7057 6.1343 -9188.5412 333.7774 0.0000 0.0000 0.0000 -6791.3715 0.0000 750.6627 1073.6600 49881.6000 750.6627 1073.6600 ENERGY: 811 345.6124 1060.7337 661.8429 5.9670 -9195.5171 331.4758 0.0000 0.0000 0.0000 -6789.8853 0.0000 879.7888 1100.1368 49881.6000 879.7888 1100.1368 BRACKET: 0.000667667 20.3172 -93572.9 -28184.9 37115.2 ENERGY: 812 340.6588 1056.6483 662.2563 6.0597 -9191.5482 332.5201 0.0000 0.0000 0.0000 -6793.4051 0.0000 814.8348 1085.5267 49881.6000 814.8348 1085.5267 BRACKET: 0.000333834 3.51977 -28184.9 11.6801 37115.2 ENERGY: 813 340.4163 1056.4554 662.2959 6.0670 -9191.2477 332.6278 0.0000 0.0000 0.0000 -6793.3853 0.0000 808.9865 1084.3629 49881.6000 808.9865 1084.3629 BRACKET: 0.000204101 3.51977 -2807.64 11.6801 37115.2 ENERGY: 814 340.6337 1056.6283 662.2602 6.0604 -9191.5181 332.5306 0.0000 0.0000 0.0000 -6793.4049 0.0000 814.2561 1085.4110 49881.6000 814.2561 1085.4110 BRACKET: 0.000191127 3.51977 -270.251 11.6801 37115.2 ENERGY: 815 340.6563 1056.6463 662.2566 6.0598 -9191.5452 332.5211 0.0000 0.0000 0.0000 -6793.4051 0.0000 814.7770 1085.5151 49881.6000 814.7770 1085.5151 BRACKET: 1.44148e-06 0.000176447 -270.251 -16.5131 11.6801 ENERGY: 816 340.6570 1056.6469 662.2565 6.0597 -9191.5461 332.5208 0.0000 0.0000 0.0000 -6793.4051 0.0000 814.7943 1085.5186 49881.6000 814.7943 1085.5186 BRACKET: 1.34038e-06 0.000176447 -270.251 -16.5131 -8.09336 NEW SEARCH DIRECTION INITIAL STEP: 0.001024 GRADIENT TOLERANCE: 8.42837 ENERGY: 817 337.6170 1054.0213 661.5335 5.9689 -9194.7518 330.2297 0.0000 0.0000 0.0000 -6805.3814 0.0000 935.7248 1107.4944 49881.6000 935.7248 1107.4944 ENERGY: 818 337.0526 1053.4577 661.0153 5.8837 -9197.9640 328.4190 0.0000 0.0000 0.0000 -6812.1358 0.0000 1040.9961 1128.6077 49881.6000 1040.9961 1128.6077 ENERGY: 819 343.3083 1058.5332 660.5945 5.7300 -9204.4322 326.2359 0.0000 0.0000 0.0000 -6810.0304 0.0000 1204.3299 1167.9595 49881.6000 1204.3299 1167.9595 BRACKET: 0.000519159 6.75435 -54110.5 -23989.8 36161.1 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 820 338.3700 1054.4894 660.7490 5.8197 -9200.5410 327.3184 0.0000 0.0000 0.0000 -6813.7945 0.0000 1113.6457 1144.7219 49881.6000 1113.6457 1144.7219 BRACKET: 0.000346106 3.7641 -23989.8 11.7035 36161.1 ENERGY: 821 338.1678 1054.3270 660.7698 5.8259 -9200.2825 327.4147 0.0000 0.0000 0.0000 -6813.7772 0.0000 1106.8363 1143.1435 49881.6000 1106.8363 1143.1435 BRACKET: 0.000221862 3.7641 -2387.64 11.7035 36161.1 ENERGY: 822 338.3491 1054.4726 660.7511 5.8203 -9200.5155 327.3279 0.0000 0.0000 0.0000 -6813.7946 0.0000 1112.9654 1144.5605 49881.6000 1112.9654 1144.5605 BRACKET: 1.38048e-05 0.0174173 -2387.64 -228.235 11.7035 ENERGY: 823 338.3562 1054.4783 660.7504 5.8201 -9200.5243 327.3246 0.0000 0.0000 0.0000 -6813.7947 0.0000 1113.1975 1144.6148 49881.6000 1113.1975 1144.6148 BRACKET: 1.38048e-06 0.000232223 -228.235 -146.056 11.7035 ENERGY: 824 338.3587 1054.4803 660.7501 5.8200 -9200.5275 327.3235 0.0000 0.0000 0.0000 -6813.7948 0.0000 1113.2779 1144.6331 49881.6000 1113.2779 1144.6331 BRACKET: 9.07651e-07 0.000314479 -146.056 -117.388 11.7035 ENERGY: 825 338.3599 1054.4813 660.7500 5.8200 -9200.5290 327.3229 0.0000 0.0000 0.0000 -6813.7948 0.0000 1113.3175 1144.6425 49881.6000 1113.3175 1144.6425 BRACKET: 7.42728e-07 0.000315673 -117.388 -103.378 11.7035 ENERGY: 826 338.3609 1054.4821 660.7499 5.8200 -9200.5302 327.3225 0.0000 0.0000 0.0000 -6813.7948 0.0000 1113.3500 1144.6501 49881.6000 1113.3500 1144.6501 BRACKET: 6.62118e-07 0.000319545 -103.378 -91.8706 11.7035 ENERGY: 827 338.3618 1054.4829 660.7498 5.8199 -9200.5313 327.3221 0.0000 0.0000 0.0000 -6813.7948 0.0000 1113.3792 1144.6569 49881.6000 1113.3792 1144.6569 BRACKET: 5.95906e-07 0.000327609 -91.8706 -81.5137 11.7035 ENERGY: 828 338.3627 1054.4835 660.7498 5.8199 -9200.5323 327.3217 0.0000 0.0000 0.0000 -6813.7948 0.0000 1113.4055 1144.6631 49881.6000 1113.4055 1144.6631 BRACKET: 5.36315e-07 0.000329542 -81.5137 -72.1925 11.7035 ENERGY: 829 338.3634 1054.4841 660.7497 5.8199 -9200.5332 327.3214 0.0000 0.0000 0.0000 -6813.7948 0.0000 1113.4292 1144.6686 49881.6000 1113.4292 1144.6686 BRACKET: 4.82684e-07 0.000335061 -72.1925 -63.8035 11.7035 NEW SEARCH DIRECTION INITIAL STEP: 0.001024 GRADIENT TOLERANCE: 7.85707 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 830 336.0644 1051.5988 660.3037 5.7394 -9204.5093 325.5951 0.0000 0.0000 0.0000 -6825.2080 0.0000 1204.8819 1168.7477 49881.6000 1204.8819 1168.7477 ENERGY: 831 336.1243 1050.5892 660.0320 5.6666 -9208.4990 324.3054 0.0000 0.0000 0.0000 -6831.7815 0.0000 1281.5644 1191.8746 49881.6000 1281.5644 1191.8746 ENERGY: 832 343.2951 1054.2127 660.0099 5.5445 -9216.5118 323.0368 0.0000 0.0000 0.0000 -6830.4128 0.0000 1390.7246 1235.3463 49881.6000 1390.7246 1235.3463 BRACKET: 0.000528359 6.57352 -51063.4 -23582.1 31360.3 ENERGY: 833 338.0524 1051.2219 659.9375 5.6104 -9211.9331 323.5465 0.0000 0.0000 0.0000 -6833.5644 0.0000 1335.6422 1210.9886 49881.6000 1335.6422 1210.9886 BRACKET: 0.00035224 3.15163 -23582.1 1.68557 31360.3 NEW SEARCH DIRECTION INITIAL STEP: 0.001024 GRADIENT TOLERANCE: 7.89826 ENERGY: 834 336.7947 1047.5877 659.5388 5.5716 -9216.9261 322.4990 0.0000 0.0000 0.0000 -6844.9343 0.0000 1363.3698 1226.1488 49881.6000 1363.3698 1226.1488 ENERGY: 835 337.6838 1045.7941 659.2794 5.5400 -9221.9305 321.8799 0.0000 0.0000 0.0000 -6851.7533 0.0000 1376.2378 1240.2870 49881.6000 1376.2378 1240.2870 ENERGY: 836 345.9173 1047.7389 659.1801 5.4981 -9231.9799 321.9301 0.0000 0.0000 0.0000 -6851.7153 0.0000 1357.3446 1265.4612 49881.6000 1357.3446 1265.4612 BRACKET: 0.000518179 6.81892 -52661.6 -26309 26554.6 ENERGY: 837 340.7058 1045.8397 659.1600 5.5155 -9226.9284 321.6898 0.0000 0.0000 0.0000 -6854.0176 0.0000 1374.2576 1253.3254 49881.6000 1374.2576 1253.3254 BRACKET: 0.000345452 2.30229 -26309 -18.8751 26554.6 ENERGY: 838 341.1290 1045.9458 659.1556 5.5135 -9227.4336 321.6943 0.0000 0.0000 0.0000 -6853.9954 0.0000 1373.2338 1254.5782 49881.6000 1373.2338 1254.5782 BRACKET: 0.000189353 2.26434 -26309 -18.8751 2635.32 ENERGY: 839 340.7471 1045.8495 659.1595 5.5153 -9226.9789 321.6901 0.0000 0.0000 0.0000 -6854.0175 0.0000 1374.1619 1253.4512 49881.6000 1374.1619 1253.4512 BRACKET: 0.000173743 2.26434 -26309 -18.8751 246.517 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 840 340.7099 1045.8406 659.1599 5.5155 -9226.9334 321.6898 0.0000 0.0000 0.0000 -6854.0176 0.0000 1374.2483 1253.3381 49881.6000 1374.2483 1253.3381 BRACKET: 0.000172182 2.26434 -26309 -18.8751 7.66404 NEW SEARCH DIRECTION INITIAL STEP: 0.001024 GRADIENT TOLERANCE: 8.19446 ENERGY: 841 339.5010 1041.7073 658.7173 5.5376 -9232.1751 321.2647 0.0000 0.0000 0.0000 -6865.4471 0.0000 1334.3385 1248.7315 49881.6000 1334.3385 1248.7315 ENERGY: 842 340.2704 1039.5600 658.4568 5.5631 -9237.4374 321.2740 0.0000 0.0000 0.0000 -6872.3131 0.0000 1278.7127 1242.8246 49881.6000 1278.7127 1242.8246 ENERGY: 843 347.7943 1041.2249 658.4795 5.6244 -9248.0085 322.6002 0.0000 0.0000 0.0000 -6872.2852 0.0000 1120.4775 1227.3100 49881.6000 1120.4775 1227.3100 BRACKET: 0.000501958 6.86593 -54680.9 -27350.5 27585.7 ENERGY: 844 343.0187 1039.3966 658.3777 5.5920 -9242.6992 321.7166 0.0000 0.0000 0.0000 -6874.5977 0.0000 1207.6635 1235.7017 49881.6000 1207.6635 1235.7017 BRACKET: 0.000334639 2.3125 -27350.5 -18.0694 27585.7 ENERGY: 845 343.4052 1039.4895 658.3797 5.5951 -9243.2290 321.7851 0.0000 0.0000 0.0000 -6874.5744 0.0000 1199.6580 1234.9218 49881.6000 1199.6580 1234.9218 BRACKET: 0.000183594 2.28459 -27350.5 -18.0694 2737.23 ENERGY: 846 343.0564 1039.4050 658.3778 5.5923 -9242.7523 321.7233 0.0000 0.0000 0.0000 -6874.5975 0.0000 1206.8690 1235.6233 49881.6000 1206.8690 1235.6233 BRACKET: 0.000168489 2.28459 -27350.5 -18.0694 257.42 ENERGY: 847 343.0224 1039.3974 658.3777 5.5920 -9242.7045 321.7173 0.0000 0.0000 0.0000 -6874.5977 0.0000 1207.5842 1235.6940 49881.6000 1207.5842 1235.6940 BRACKET: 1.67828e-06 0.000142934 -18.0694 9.47897 257.42 ENERGY: 848 343.0208 1039.3971 658.3777 5.5920 -9242.7022 321.7170 0.0000 0.0000 0.0000 -6874.5977 0.0000 1207.6178 1235.6973 49881.6000 1207.6178 1235.6973 BRACKET: 1.67828e-07 8.10523e-07 -18.0694 -2.20207 9.47897 NEW SEARCH DIRECTION INITIAL STEP: 0.001024 GRADIENT TOLERANCE: 8.02794 ENERGY: 849 340.6652 1035.3152 658.0039 5.6642 -9247.0167 321.6484 0.0000 0.0000 0.0000 -6885.7199 0.0000 1131.8739 1206.4745 49881.6000 1131.8739 1206.4745 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 850 340.3309 1033.1981 657.8126 5.7396 -9251.3518 321.9935 0.0000 0.0000 0.0000 -6892.2770 0.0000 1040.5189 1175.9691 49881.6000 1040.5189 1175.9691 ENERGY: 851 345.7689 1034.8577 657.9747 5.8997 -9260.0724 323.9311 0.0000 0.0000 0.0000 -6891.6404 0.0000 811.0951 1111.2659 49881.6000 811.0951 1111.2659 BRACKET: 0.000500885 6.55706 -52950.4 -25568.4 29426.6 ENERGY: 852 341.8444 1032.9929 657.7980 5.8125 -9255.4016 322.6876 0.0000 0.0000 0.0000 -6894.2661 0.0000 941.5076 1146.4648 49881.6000 941.5076 1146.4648 BRACKET: 0.000333923 2.62574 -25568.4 -23.0463 29426.6 ENERGY: 853 342.1315 1033.0783 657.8064 5.8210 -9255.8690 322.7905 0.0000 0.0000 0.0000 -6894.2413 0.0000 929.2556 1142.9958 49881.6000 929.2556 1142.9958 BRACKET: 0.000173231 1.98913 -25568.4 -23.0463 2917.03 ENERGY: 854 341.8721 1033.0004 657.7988 5.8133 -9255.4481 322.6977 0.0000 0.0000 0.0000 -6894.2658 0.0000 940.2929 1146.1211 49881.6000 940.2929 1146.1211 BRACKET: 0.000157162 1.98913 -25568.4 -23.0463 270.898 ENERGY: 855 341.8472 1032.9936 657.7981 5.8126 -9255.4064 322.6886 0.0000 0.0000 0.0000 -6894.2663 0.0000 941.3848 1146.4291 49881.6000 941.3848 1146.4291 BRACKET: 1.78547e-06 0.000503373 -23.0463 6.34651 270.898 NEW SEARCH DIRECTION INITIAL STEP: 0.001024 GRADIENT TOLERANCE: 7.73593 ENERGY: 856 338.7449 1028.8546 657.3084 5.9147 -9258.5378 322.6927 0.0000 0.0000 0.0000 -6905.0226 0.0000 866.7127 1094.7106 49881.6000 866.7127 1094.7106 ENERGY: 857 337.7608 1026.5144 656.9500 6.0253 -9261.6926 323.0877 0.0000 0.0000 0.0000 -6911.3544 0.0000 777.0020 1041.9751 49881.6000 777.0020 1041.9751 ENERGY: 858 342.1581 1027.2345 656.6267 6.2718 -9268.0579 325.0576 0.0000 0.0000 0.0000 -6910.7091 0.0000 552.6522 933.6699 49881.6000 552.6522 933.6699 BRACKET: 0.000503064 6.33176 -50959.8 -24539.7 28425.1 ENERGY: 859 338.7428 1025.9527 656.7349 6.1354 -9264.6363 323.8048 0.0000 0.0000 0.0000 -6913.2656 0.0000 680.4101 992.2058 49881.6000 680.4101 992.2058 BRACKET: 0.000335376 2.55651 -24539.7 -8.43659 28425.1 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 860 338.9743 1025.9876 656.7173 6.1486 -9264.9769 323.9096 0.0000 0.0000 0.0000 -6913.2394 0.0000 668.4154 986.4060 49881.6000 668.4154 986.4060 BRACKET: 0.000173484 1.91124 -24539.7 -8.43659 2831.92 ENERGY: 861 338.7649 1025.9552 656.7331 6.1368 -9264.6705 323.8151 0.0000 0.0000 0.0000 -6913.2654 0.0000 679.2172 991.6251 49881.6000 679.2172 991.6251 BRACKET: 0.000157295 1.91124 -24539.7 -8.43659 275.578 ENERGY: 862 338.7450 1025.9529 656.7347 6.1356 -9264.6397 323.8058 0.0000 0.0000 0.0000 -6913.2656 0.0000 680.2910 992.1479 49881.6000 680.2910 992.1479 BRACKET: 0.000155676 1.91124 -24539.7 -8.43659 19.9639 ENERGY: 863 338.7431 1025.9527 656.7349 6.1355 -9264.6367 323.8049 0.0000 0.0000 0.0000 -6913.2656 0.0000 680.3981 992.2000 49881.6000 680.3981 992.2000 BRACKET: 0.000155514 1.91124 -24539.7 -8.43659 -5.59663 NEW SEARCH DIRECTION INITIAL STEP: 0.001024 GRADIENT TOLERANCE: 7.50442 ENERGY: 864 335.9910 1021.7400 655.9728 6.2415 -9267.4471 323.8226 0.0000 0.0000 0.0000 -6923.6793 0.0000 619.8465 926.9884 49881.6000 619.8465 926.9884 ENERGY: 865 335.3022 1019.3160 655.3455 6.3592 -9270.2803 324.2194 0.0000 0.0000 0.0000 -6929.7379 0.0000 544.6571 860.8952 49881.6000 544.6571 860.8952 ENERGY: 866 340.1281 1019.8350 654.4943 6.6299 -9276.0084 326.1578 0.0000 0.0000 0.0000 -6928.7632 0.0000 350.4779 726.1972 49881.6000 350.4779 726.1972 BRACKET: 0.000503408 6.05857 -49088.6 -23113.2 28953.5 ENERGY: 867 336.4233 1018.6632 654.9012 6.4737 -9272.8139 324.8914 0.0000 0.0000 0.0000 -6931.4611 0.0000 465.6164 801.4761 49881.6000 465.6164 801.4761 BRACKET: 0.000335605 2.6979 -23113.2 -9.41179 28953.5 ENERGY: 868 336.6786 1018.6808 654.8530 6.4887 -9273.1320 324.9967 0.0000 0.0000 0.0000 -6931.4342 0.0000 454.9154 793.9957 49881.6000 454.9154 793.9957 BRACKET: 0.000167725 1.72327 -23113.2 -9.41179 2883.97 ENERGY: 869 336.4477 1018.6639 654.8963 6.4752 -9272.8455 324.9017 0.0000 0.0000 0.0000 -6931.4607 0.0000 464.5561 800.7303 49881.6000 464.5561 800.7303 BRACKET: 0.000150938 1.72327 -23113.2 -9.41179 279.896 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 870 336.4258 1018.6632 654.9007 6.4739 -9272.8171 324.8924 0.0000 0.0000 0.0000 -6931.4611 0.0000 465.5103 801.4014 49881.6000 465.5103 801.4014 BRACKET: 0.000149259 1.72327 -23113.2 -9.41179 19.5186 ENERGY: 871 336.4239 1018.6632 654.9011 6.4737 -9272.8146 324.8916 0.0000 0.0000 0.0000 -6931.4611 0.0000 465.5915 801.4586 49881.6000 465.5915 801.4586 BRACKET: 1.86533e-07 3.14498e-06 -9.41179 -2.62726 19.5186 NEW SEARCH DIRECTION INITIAL STEP: 0.001024 GRADIENT TOLERANCE: 7.14308 ENERGY: 872 334.4381 1014.8844 654.1306 6.5370 -9276.3760 324.9348 0.0000 0.0000 0.0000 -6941.4511 0.0000 421.1346 744.0294 49881.6000 421.1346 744.0294 ENERGY: 873 334.3432 1012.9346 653.5282 6.6096 -9279.9596 325.3375 0.0000 0.0000 0.0000 -6947.2064 0.0000 362.5809 685.6880 49881.6000 362.5809 685.6880 ENERGY: 874 339.8569 1014.5172 652.8272 6.7831 -9287.1883 327.2290 0.0000 0.0000 0.0000 -6945.9748 0.0000 203.2671 566.3812 49881.6000 203.2671 566.3812 BRACKET: 0.000508446 5.75531 -46461.9 -21453.1 28737.1 ENERGY: 875 335.7673 1012.7171 653.1464 6.6792 -9283.0401 325.9685 0.0000 0.0000 0.0000 -6948.7617 0.0000 301.3496 635.1013 49881.6000 301.3496 635.1013 BRACKET: 0.000338964 2.78688 -21453.1 -24.9403 28737.1 ENERGY: 876 336.0636 1012.7894 653.1046 6.6890 -9283.4529 326.0731 0.0000 0.0000 0.0000 -6948.7333 0.0000 292.3789 628.2879 49881.6000 292.3789 628.2879 BRACKET: 0.000164337 1.55524 -21453.1 -24.9403 2847.14 ENERGY: 877 335.7958 1012.7232 653.1421 6.6802 -9283.0815 325.9787 0.0000 0.0000 0.0000 -6948.7615 0.0000 300.4597 634.4194 49881.6000 300.4597 634.4194 BRACKET: 0.000146875 1.55524 -21453.1 -24.9403 262.24 ENERGY: 878 335.7702 1012.7177 653.1459 6.6793 -9283.0440 325.9695 0.0000 0.0000 0.0000 -6948.7615 0.0000 301.2630 635.0355 49881.6000 301.2630 635.0355 BRACKET: 0.000145128 1.55524 -21453.1 -24.9403 3.78623 NEW SEARCH DIRECTION INITIAL STEP: 0.001024 GRADIENT TOLERANCE: 6.86751 ENERGY: 879 334.5679 1009.4757 652.6398 6.6643 -9287.7116 325.9739 0.0000 0.0000 0.0000 -6958.3900 0.0000 280.2713 612.4158 49881.6000 280.2713 612.4158 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 880 335.2322 1008.0153 652.2819 6.6558 -9292.4005 326.3191 0.0000 0.0000 0.0000 -6963.8962 0.0000 245.6531 588.8768 49881.6000 245.6531 588.8768 ENERGY: 881 342.1833 1010.4345 652.0110 6.6581 -9301.8488 328.0382 0.0000 0.0000 0.0000 -6962.5236 0.0000 135.4992 539.0351 49881.6000 135.4992 539.0351 BRACKET: 0.000510639 5.50621 -44470.9 -20238.7 28359.3 ENERGY: 882 337.2172 1008.1589 652.0968 6.6536 -9296.3287 326.8685 0.0000 0.0000 0.0000 -6965.3337 0.0000 206.3503 568.5345 49881.6000 206.3503 568.5345 BRACKET: 0.000340426 2.81006 -20238.7 -1.60194 28359.3 NEW SEARCH DIRECTION INITIAL STEP: 0.001024 GRADIENT TOLERANCE: 6.56405 ENERGY: 883 336.8559 1004.9576 651.7897 6.5701 -9301.4113 326.6474 0.0000 0.0000 0.0000 -6974.5906 0.0000 222.5498 593.2769 49881.6000 222.5498 593.2769 ENERGY: 884 338.3956 1003.4361 651.5927 6.4918 -9306.5120 326.7506 0.0000 0.0000 0.0000 -6979.8452 0.0000 225.7265 617.0294 49881.6000 225.7265 617.0294 ENERGY: 885 347.1821 1005.4311 651.5304 6.3512 -9316.7635 327.9352 0.0000 0.0000 0.0000 -6978.3335 0.0000 193.0841 661.6565 49881.6000 193.0841 661.6565 BRACKET: 0.000514407 5.25454 -42303.9 -18961.4 27784.9 ENERGY: 886 341.0422 1003.4358 651.5140 6.4322 -9310.6603 327.0735 0.0000 0.0000 0.0000 -6981.1626 0.0000 218.7739 635.6175 49881.6000 218.7739 635.6175 BRACKET: 0.000342938 2.82911 -18961.4 -9.94438 27784.9 ENERGY: 887 341.5352 1003.5285 651.5086 6.4238 -9311.2693 327.1388 0.0000 0.0000 0.0000 -6981.1344 0.0000 217.0339 638.2848 49881.6000 217.0339 638.2848 BRACKET: 0.000159508 1.31746 -18961.4 -9.94438 2767.6 ENERGY: 888 341.0903 1003.4440 651.5134 6.4314 -9310.7213 327.0798 0.0000 0.0000 0.0000 -6981.1624 0.0000 218.6077 635.8844 49881.6000 218.6077 635.8844 BRACKET: 0.000141165 1.31746 -18961.4 -9.94438 267.785 ENERGY: 889 341.0470 1003.4366 651.5140 6.4321 -9310.6664 327.0741 0.0000 0.0000 0.0000 -6981.1626 0.0000 218.7574 635.6443 49881.6000 218.7574 635.6443 BRACKET: 0.00013933 1.31746 -18961.4 -9.94438 17.8295 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 890 341.0435 1003.4360 651.5140 6.4322 -9310.6619 327.0737 0.0000 0.0000 0.0000 -6981.1626 0.0000 218.7695 635.6245 49881.6000 218.7695 635.6245 BRACKET: 2.03812e-07 2.69914e-06 -9.94438 -2.65374 17.8295 NEW SEARCH DIRECTION INITIAL STEP: 0.001024 GRADIENT TOLERANCE: 6.45263 ENERGY: 891 340.7738 1000.0235 651.2797 6.3242 -9315.1717 326.4730 0.0000 0.0000 0.0000 -6990.2975 0.0000 274.9289 689.3096 49881.6000 274.9289 689.3096 ENERGY: 892 342.2222 998.1907 651.1517 6.2207 -9319.6944 326.1919 0.0000 0.0000 0.0000 -6995.7172 0.0000 318.6468 742.0406 49881.6000 318.6468 742.0406 ENERGY: 893 350.2792 999.2630 651.2149 6.0274 -9328.7790 326.5908 0.0000 0.0000 0.0000 -6995.4037 0.0000 368.7755 844.6665 49881.6000 368.7755 844.6665 BRACKET: 0.000510972 5.41979 -42725.3 -20919.8 22746.9 ENERGY: 894 345.2217 997.9160 651.1288 6.1259 -9324.0367 326.2227 0.0000 0.0000 0.0000 -6997.4216 0.0000 348.8812 791.6793 49881.6000 348.8812 791.6793 BRACKET: 0.000340648 2.01792 -20919.8 -19.0197 22746.9 ENERGY: 895 345.6432 997.9735 651.1322 6.1158 -9324.5102 326.2438 0.0000 0.0000 0.0000 -6997.4016 0.0000 351.4797 797.0252 49881.6000 351.4797 797.0252 BRACKET: 0.000180897 1.7044 -20919.8 -19.0197 2256.16 ENERGY: 896 345.2630 997.9210 651.1291 6.1248 -9324.0840 326.2247 0.0000 0.0000 0.0000 -6997.4214 0.0000 349.1474 792.2148 49881.6000 349.1474 792.2148 BRACKET: 0.000164921 1.7044 -20919.8 -19.0197 208.5 ENERGY: 897 345.2258 997.9165 651.1288 6.1257 -9324.0412 326.2229 0.0000 0.0000 0.0000 -6997.4214 0.0000 348.9101 791.7351 49881.6000 348.9101 791.7351 BRACKET: 0.000163324 1.7044 -20919.8 -19.0197 3.7435 NEW SEARCH DIRECTION INITIAL STEP: 0.001024 GRADIENT TOLERANCE: 6.8673 ENERGY: 898 343.7910 994.7462 650.9404 6.0309 -9327.6587 325.3605 0.0000 0.0000 0.0000 -7006.7896 0.0000 429.2822 839.2020 49881.6000 429.2822 839.2020 ENERGY: 899 343.9954 993.1400 650.8584 5.9398 -9331.2886 324.8358 0.0000 0.0000 0.0000 -7012.5192 0.0000 496.8629 885.7514 49881.6000 496.8629 885.7514 TIMING: 900 CPU: 181.477, 0.172204/step Wall: 181.477, 0.172204/step, 0.00478344 hours remaining, 10752 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 900 349.3336 994.6169 651.0145 5.7687 -9338.5890 324.8003 0.0000 0.0000 0.0000 -7013.0550 0.0000 593.6126 976.0718 49881.6000 593.6126 976.0718 WRITING COORDINATES TO DCD FILE AT STEP 900 ENERGY: 901 379.9037 1016.3112 652.6129 5.4710 -9353.3264 328.8094 0.0000 0.0000 0.0000 -6970.2183 0.0000 633.8168 1146.0913 49881.6000 633.8168 1146.0913 BRACKET: 0.000977486 42.8368 -24000.3 20754.5 110900 ENERGY: 902 346.0419 993.1555 650.8890 5.8462 -9335.2026 324.6485 0.0000 0.0000 0.0000 -7014.6216 0.0000 555.1300 934.6606 49881.6000 555.1300 934.6606 BRACKET: 0.000325829 2.10238 -24000.3 3.61676 20754.5 NEW SEARCH DIRECTION INITIAL STEP: 0.002048 GRADIENT TOLERANCE: 6.95772 ENERGY: 903 342.4226 989.6835 650.5350 5.7239 -9341.0492 323.3262 0.0000 0.0000 0.0000 -7029.3581 0.0000 703.2855 957.8912 49881.6000 703.2855 957.8912 ENERGY: 904 345.9894 992.4104 650.5654 5.6149 -9346.9415 323.3562 0.0000 0.0000 0.0000 -7029.0052 0.0000 799.6047 977.0021 49881.6000 799.6047 977.0021 BRACKET: 0.000640492 14.7365 -69577.2 -22461.6 24676.6 ENERGY: 905 343.2261 990.2099 650.5014 5.6702 -9343.8537 323.1716 0.0000 0.0000 0.0000 -7031.0744 0.0000 755.6392 967.4950 49881.6000 755.6392 967.4950 BRACKET: 0.000320246 2.06922 -22461.6 -3.79424 24676.6 NEW SEARCH DIRECTION INITIAL STEP: 0.001024 GRADIENT TOLERANCE: 6.43824 ENERGY: 906 340.5007 987.9550 650.1697 5.6411 -9346.6646 322.5780 0.0000 0.0000 0.0000 -7039.8200 0.0000 815.1190 940.9783 49881.6000 815.1190 940.9783 ENERGY: 907 339.5964 987.1547 649.9314 5.6157 -9349.4892 322.2906 0.0000 0.0000 0.0000 -7044.9006 0.0000 862.4177 913.3131 49881.6000 862.4177 913.3131 ENERGY: 908 343.2376 989.9233 649.7357 5.5762 -9355.1713 322.6350 0.0000 0.0000 0.0000 -7044.0636 0.0000 920.5848 854.6387 49881.6000 920.5848 854.6387 BRACKET: 0.000493082 5.08056 -42059.7 -19753.8 24850.8 ENERGY: 909 340.3133 987.6618 649.7984 5.5964 -9352.0012 322.2917 0.0000 0.0000 0.0000 -7046.3396 0.0000 894.1656 887.8684 49881.6000 894.1656 887.8684 BRACKET: 0.000328722 2.27601 -19753.8 -0.0559294 24850.8 NEW SEARCH DIRECTION INITIAL STEP: 0.001024 GRADIENT TOLERANCE: 6.15165 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 910 338.4970 984.9665 649.4202 5.5966 -9355.2983 322.0019 0.0000 0.0000 0.0000 -7054.8161 0.0000 916.2615 842.6420 49881.6000 916.2615 842.6420 ENERGY: 911 338.3747 983.6247 649.1361 5.6009 -9358.6075 321.9972 0.0000 0.0000 0.0000 -7059.8739 0.0000 926.8464 796.3638 49881.6000 926.8464 796.3638 ENERGY: 912 343.1979 985.0067 648.8516 5.6223 -9365.2657 322.8442 0.0000 0.0000 0.0000 -7059.7430 0.0000 913.4703 700.6177 49881.6000 913.4703 700.6177 BRACKET: 0.000496827 5.05787 -40865.1 -20230.2 21029.9 ENERGY: 913 339.8966 983.6246 648.9492 5.6093 -9361.8676 322.2698 0.0000 0.0000 0.0000 -7061.5181 0.0000 926.0272 749.9262 49881.6000 926.0272 749.9262 BRACKET: 0.000331218 1.77511 -20230.2 2.91941 21029.9 NEW SEARCH DIRECTION INITIAL STEP: 0.001024 GRADIENT TOLERANCE: 6.3002 ENERGY: 914 338.9053 980.1928 648.5919 5.6386 -9365.6556 322.2795 0.0000 0.0000 0.0000 -7070.0476 0.0000 900.6612 708.8895 49881.6000 900.6612 708.8895 ENERGY: 915 339.4961 978.0827 648.3298 5.6714 -9369.4560 322.5791 0.0000 0.0000 0.0000 -7075.2968 0.0000 863.7616 666.9301 49881.6000 863.7616 666.9301 ENERGY: 916 345.4205 977.8368 648.0923 5.7475 -9377.0942 324.0504 0.0000 0.0000 0.0000 -7075.9469 0.0000 755.3810 580.2523 49881.6000 755.3810 580.2523 ENERGY: 917 376.2946 993.3079 648.7686 5.9416 -9392.5222 330.5083 0.0000 0.0000 0.0000 -7037.7012 0.0000 400.3969 395.9575 49881.6000 400.3969 395.9575 BRACKET: 0.000968448 38.2457 -22361.8 18339.9 100273 ENERGY: 918 341.9686 977.2909 648.1519 5.7115 -9373.6481 323.2434 0.0000 0.0000 0.0000 -7077.2819 0.0000 809.9017 619.7438 49881.6000 809.9017 619.7438 BRACKET: 0.000322816 1.98505 -22361.8 -10.5344 18339.9 ENERGY: 919 342.2560 977.2970 648.1424 5.7149 -9373.9921 323.3135 0.0000 0.0000 0.0000 -7077.2683 0.0000 804.8719 615.8294 49881.6000 804.8719 615.8294 BRACKET: 0.000191922 1.98505 -22361.8 -10.5344 1823.39 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 920 341.9968 977.2910 648.1509 5.7118 -9373.6824 323.2503 0.0000 0.0000 0.0000 -7077.2816 0.0000 809.4043 619.3540 49881.6000 809.4043 619.3540 BRACKET: 0.000178832 1.98505 -22361.8 -10.5344 172.843 ENERGY: 921 341.9715 977.2909 648.1518 5.7115 -9373.6516 323.2441 0.0000 0.0000 0.0000 -7077.2819 0.0000 809.8518 619.7046 49881.6000 809.8518 619.7046 BRACKET: 1.45438e-06 0.000292448 -10.5344 7.8036 172.843 ENERGY: 922 341.9712 977.2909 648.1518 5.7115 -9373.6512 323.2440 0.0000 0.0000 0.0000 -7077.2819 0.0000 809.8569 619.7086 49881.6000 809.8569 619.7086 BRACKET: 1.32382e-06 0.000292448 5.92755 7.8036 172.843 NEW SEARCH DIRECTION INITIAL STEP: 0.002048 GRADIENT TOLERANCE: 6.4749 ENERGY: 923 341.4132 971.0842 647.5920 5.8231 -9380.9767 324.0187 0.0000 0.0000 0.0000 -7091.0456 0.0000 670.0097 576.9862 49881.6000 670.0097 576.9862 ENERGY: 924 347.0922 970.3611 647.4217 5.9439 -9388.3498 326.0022 0.0000 0.0000 0.0000 -7091.5287 0.0000 483.0459 530.6334 49881.6000 483.0459 530.6334 ENERGY: 925 377.3866 985.4643 648.2471 6.2125 -9403.2517 333.6393 0.0000 0.0000 0.0000 -7052.3020 0.0000 -32.1900 427.2328 49881.6000 -32.1900 427.2328 BRACKET: 0.000944487 39.2267 -22672.5 19623.1 105245 ENERGY: 926 343.6805 970.0130 647.4522 5.8868 -9384.9244 324.9316 0.0000 0.0000 0.0000 -7092.9603 0.0000 575.6077 552.5791 49881.6000 575.6077 552.5791 BRACKET: 0.000314829 1.91473 -22672.5 -24.2519 19623.1 ENERGY: 927 343.9610 969.9946 647.4454 5.8924 -9385.2652 325.0269 0.0000 0.0000 0.0000 -7092.9450 0.0000 566.8196 550.4314 49881.6000 566.8196 550.4314 BRACKET: 0.000183431 1.91473 -22672.5 -24.2519 1937.72 ENERGY: 928 343.7079 970.0106 647.4515 5.8873 -9384.9584 324.9410 0.0000 0.0000 0.0000 -7092.9600 0.0000 574.7343 552.3656 49881.6000 574.7343 552.3656 BRACKET: 0.000170291 1.91473 -22672.5 -24.2519 171.92 ENERGY: 929 343.6832 970.0128 647.4522 5.8868 -9384.9278 324.9325 0.0000 0.0000 0.0000 -7092.9604 0.0000 575.5202 552.5575 49881.6000 575.5202 552.5575 BRACKET: 1.45998e-06 0.000341594 -24.2519 -4.63504 171.92 NEW SEARCH DIRECTION INITIAL STEP: 0.002048 GRADIENT TOLERANCE: 6.23101 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 930 341.4377 964.5152 646.7801 6.0260 -9390.5881 325.7895 0.0000 0.0000 0.0000 -7106.0395 0.0000 421.8602 551.8382 49881.6000 421.8602 551.8382 ENERGY: 931 345.6042 964.5255 646.4644 6.1778 -9396.3008 327.8289 0.0000 0.0000 0.0000 -7105.7000 0.0000 222.2510 547.0881 49881.6000 222.2510 547.0881 BRACKET: 0.000634581 13.0792 -62310.1 -20128.9 22342.1 ENERGY: 932 342.6122 963.8324 646.5857 6.0965 -9393.2959 326.6096 0.0000 0.0000 0.0000 -7107.5595 0.0000 332.7983 550.0577 49881.6000 332.7983 550.0577 BRACKET: 0.00031729 1.85945 -20128.9 -6.59077 22342.1 ENERGY: 933 342.8312 963.8332 646.5691 6.1045 -9393.5963 326.7168 0.0000 0.0000 0.0000 -7107.5415 0.0000 322.3079 549.8045 49881.6000 322.3079 549.8045 BRACKET: 0.000167303 1.51994 -20128.9 -6.59077 2223.94 ENERGY: 934 342.6333 963.8318 646.5840 6.0973 -9393.3258 326.6202 0.0000 0.0000 0.0000 -7107.5592 0.0000 331.7565 550.0345 49881.6000 331.7565 550.0345 BRACKET: 0.000152304 1.51994 -20128.9 -6.59077 216.424 ENERGY: 935 342.6143 963.8323 646.5855 6.0966 -9393.2989 326.6107 0.0000 0.0000 0.0000 -7107.5595 0.0000 332.6940 550.0553 49881.6000 332.6940 550.0553 BRACKET: 1.66653e-06 0.000282275 -6.59077 15.7102 216.424 ENERGY: 936 342.6138 963.8324 646.5856 6.0966 -9393.2981 326.6104 0.0000 0.0000 0.0000 -7107.5595 0.0000 332.7211 550.0559 49881.6000 332.7211 550.0559 BRACKET: 1.54317e-06 0.000282275 9.91636 15.7102 216.424 ENERGY: 937 342.6142 963.8323 646.5855 6.0966 -9393.2987 326.6106 0.0000 0.0000 0.0000 -7107.5595 0.0000 332.7007 550.0554 49881.6000 332.7007 550.0554 BRACKET: 1.51057e-06 0.000282275 14.2793 15.7102 216.424 ENERGY: 938 342.6143 963.8323 646.5855 6.0966 -9393.2989 326.6107 0.0000 0.0000 0.0000 -7107.5595 0.0000 332.6947 550.0553 49881.6000 332.6947 550.0553 BRACKET: 1.06933e-08 2.02604e-06 14.2793 15.5672 15.7102 ENERGY: 939 342.6143 963.8323 646.5855 6.0966 -9393.2989 326.6107 0.0000 0.0000 0.0000 -7107.5595 0.0000 332.6953 550.0553 49881.6000 332.6953 550.0553 BRACKET: 2.03172e-09 3.3422e-06 15.4384 15.5672 15.7102 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 940 342.6143 963.8323 646.5855 6.0966 -9393.2989 326.6107 0.0000 0.0000 0.0000 -7107.5595 0.0000 332.6948 550.0553 49881.6000 332.6948 550.0553 BRACKET: 1.16557e-09 4.14729e-07 15.5544 15.5672 15.7102 ENERGY: 941 342.6143 963.8323 646.5855 6.0966 -9393.2989 326.6107 0.0000 0.0000 0.0000 -7107.5595 0.0000 332.6947 550.0553 49881.6000 332.6947 550.0553 BRACKET: 1.07895e-09 3.32543e-07 15.5659 15.5672 15.7102 NEW SEARCH DIRECTION INITIAL STEP: 0.001024 GRADIENT TOLERANCE: 5.80477 ENERGY: 942 340.0323 960.9900 646.0571 6.1660 -9395.3405 326.7483 0.0000 0.0000 0.0000 -7115.3468 0.0000 282.8777 553.3393 49881.6000 282.8777 553.3393 ENERGY: 943 339.0355 959.4502 645.6186 6.2415 -9397.3916 327.1653 0.0000 0.0000 0.0000 -7119.8805 0.0000 222.3350 555.7003 49881.6000 222.3350 555.7003 ENERGY: 944 341.8219 960.2823 645.0133 6.4108 -9401.5294 328.8431 0.0000 0.0000 0.0000 -7119.1579 0.0000 69.0333 557.6451 49881.6000 69.0333 557.6451 BRACKET: 0.000486364 4.53369 -38007.5 -17918.2 22443.4 ENERGY: 945 339.4855 959.1759 645.3046 6.3138 -9399.2250 327.7720 0.0000 0.0000 0.0000 -7121.1732 0.0000 159.4730 557.0262 49881.6000 159.4730 557.0262 BRACKET: 0.000324243 2.0153 -17918.2 -2.69218 22443.4 NEW SEARCH DIRECTION INITIAL STEP: 0.001024 GRADIENT TOLERANCE: 5.52449 ENERGY: 946 337.1006 956.7257 644.7202 6.3703 -9401.2593 327.6930 0.0000 0.0000 0.0000 -7128.6495 0.0000 133.8571 541.6415 49881.6000 133.8571 541.6415 ENERGY: 947 336.2387 955.5320 644.2446 6.4342 -9403.2990 327.8839 0.0000 0.0000 0.0000 -7132.9655 0.0000 98.1230 525.4751 49881.6000 98.1230 525.4751 ENERGY: 948 339.0928 956.9168 643.6222 6.5841 -9407.4204 329.0817 0.0000 0.0000 0.0000 -7132.1227 0.0000 -3.9300 490.5987 49881.6000 -3.9300 490.5987 BRACKET: 0.000491365 4.31605 -35999.1 -16728.6 21918.6 ENERGY: 949 336.7252 955.5144 643.9209 6.4955 -9405.0808 328.2689 0.0000 0.0000 0.0000 -7134.1559 0.0000 58.8744 510.7448 49881.6000 58.8744 510.7448 BRACKET: 0.000327576 2.03327 -16728.6 -0.808973 21918.6 NEW SEARCH DIRECTION INITIAL STEP: 0.001024 GRADIENT TOLERANCE: 5.34703 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 950 335.2707 953.2256 643.4682 6.5150 -9407.8636 327.9549 0.0000 0.0000 0.0000 -7141.4292 0.0000 46.4498 471.2108 49881.6000 46.4498 471.2108 ENERGY: 951 335.2261 952.1749 643.1190 6.5400 -9410.6587 327.9045 0.0000 0.0000 0.0000 -7145.6942 0.0000 24.2691 430.9021 49881.6000 24.2691 430.9021 ENERGY: 952 339.3663 953.7897 642.7321 6.6067 -9416.2878 328.6007 0.0000 0.0000 0.0000 -7145.1922 0.0000 -49.3445 347.9929 49881.6000 -49.3445 347.9929 BRACKET: 0.000492376 4.26501 -35151.5 -16824.3 19885.1 ENERGY: 953 336.4236 952.2997 642.8901 6.5678 -9413.2308 328.0910 0.0000 0.0000 0.0000 -7146.9586 0.0000 -4.6200 393.2888 49881.6000 -4.6200 393.2888 BRACKET: 0.00032825 1.7664 -16824.3 -10.418 19885.1 ENERGY: 954 336.6434 952.3833 642.8688 6.5714 -9413.5362 328.1279 0.0000 0.0000 0.0000 -7146.9415 0.0000 -8.5815 388.7950 49881.6000 -8.5815 388.7950 BRACKET: 0.00016823 1.26441 -16824.3 -10.418 1977.78 ENERGY: 955 336.4448 952.3074 642.8879 6.5682 -9413.2613 328.0946 0.0000 0.0000 0.0000 -7146.9584 0.0000 -5.0100 392.8408 49881.6000 -5.0100 392.8408 BRACKET: 0.000152228 1.26441 -16824.3 -10.418 188.39 ENERGY: 956 336.4257 952.3005 642.8899 6.5678 -9413.2338 328.0914 0.0000 0.0000 0.0000 -7146.9585 0.0000 -4.6579 393.2450 49881.6000 -4.6579 393.2450 BRACKET: 0.000150627 1.26441 -16824.3 -10.418 9.45951 ENERGY: 957 336.4238 952.2998 642.8901 6.5678 -9413.2312 328.0911 0.0000 0.0000 0.0000 -7146.9586 0.0000 -4.6239 393.2843 49881.6000 -4.6239 393.2843 BRACKET: 1.77801e-07 0.000117216 -10.418 -8.42988 9.45951 ENERGY: 958 336.4240 952.2999 642.8901 6.5678 -9413.2314 328.0911 0.0000 0.0000 0.0000 -7146.9586 0.0000 -4.6274 393.2802 49881.6000 -4.6274 393.2802 BRACKET: 3.37822e-08 3.6602e-06 -10.418 -8.42988 -6.6406 ENERGY: 959 336.4238 952.2998 642.8901 6.5678 -9413.2312 328.0911 0.0000 0.0000 0.0000 -7146.9586 0.0000 -4.6243 393.2839 49881.6000 -4.6243 393.2839 BRACKET: 1.60021e-08 4.31438e-06 -8.42988 -8.25096 -6.6406 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 960 336.4238 952.2998 642.8901 6.5678 -9413.2312 328.0911 0.0000 0.0000 0.0000 -7146.9586 0.0000 -4.6246 393.2835 49881.6000 -4.6246 393.2835 BRACKET: 3.04039e-09 2.20098e-06 -8.42988 -8.25096 -8.0898 ENERGY: 961 336.4238 952.2998 642.8901 6.5678 -9413.2312 328.0911 0.0000 0.0000 0.0000 -7146.9586 0.0000 -4.6243 393.2838 49881.6000 -4.6243 393.2838 BRACKET: 1.44019e-09 2.26043e-06 -8.25096 -8.23474 -8.0898 ENERGY: 962 336.4238 952.2998 642.8901 6.5678 -9413.2312 328.0911 0.0000 0.0000 0.0000 -7146.9586 0.0000 -4.6243 393.2838 49881.6000 -4.6243 393.2838 BRACKET: 1.29617e-09 2.45959e-06 -8.23474 -8.22019 -8.0898 NEW SEARCH DIRECTION INITIAL STEP: 0.001024 GRADIENT TOLERANCE: 5.46877 ENERGY: 963 335.8861 950.0174 642.5965 6.5338 -9416.9296 327.6084 0.0000 0.0000 0.0000 -7154.2874 0.0000 -11.3896 346.1347 49881.6000 -11.3896 346.1347 ENERGY: 964 336.6478 948.9504 642.3867 6.5033 -9420.6441 327.3994 0.0000 0.0000 0.0000 -7158.7565 0.0000 -27.8901 298.4032 49881.6000 -27.8901 298.4032 ENERGY: 965 342.0670 950.4633 642.2185 6.4533 -9428.1177 327.8106 0.0000 0.0000 0.0000 -7159.1051 0.0000 -89.9921 201.3159 49881.6000 -89.9921 201.3159 ENERGY: 966 368.5258 968.0821 642.8887 6.3971 -9443.2464 332.0251 0.0000 0.0000 0.0000 -7125.3276 0.0000 -330.2115 1.2359 49881.6000 -330.2115 1.2359 BRACKET: 0.000961015 33.7775 -18963.4 16809.1 88759.1 ENERGY: 967 338.8752 949.1472 642.2557 6.4750 -9424.5995 327.4790 0.0000 0.0000 0.0000 -7160.3674 0.0000 -55.9891 247.1831 49881.6000 -55.9891 247.1831 BRACKET: 0.000320338 1.61085 -18963.4 0.370455 16809.1 NEW SEARCH DIRECTION INITIAL STEP: 0.002048 GRADIENT TOLERANCE: 5.7015 ENERGY: 968 339.6738 945.6984 641.9760 6.3228 -9432.7219 326.8164 0.0000 0.0000 0.0000 -7172.2345 0.0000 -64.6880 182.6376 49881.6000 -64.6880 182.6376 ENERGY: 969 345.8277 947.0770 642.0492 6.1837 -9440.9054 327.3272 0.0000 0.0000 0.0000 -7172.4405 0.0000 -113.3524 116.5798 49881.6000 -113.3524 116.5798 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 970 374.2432 964.3231 643.2547 5.9452 -9457.4670 331.9666 0.0000 0.0000 0.0000 -7137.7343 0.0000 -330.0889 -19.3430 49881.6000 -330.0889 -19.3430 BRACKET: 0.000930774 34.7062 -19463.5 18149.4 93848.6 ENERGY: 971 342.1907 945.8092 641.9698 6.2492 -9436.9498 326.9330 0.0000 0.0000 0.0000 -7173.7978 0.0000 -84.8930 148.6258 49881.6000 -84.8930 148.6258 BRACKET: 0.000310258 1.5633 -19463.5 -5.61693 18149.4 NEW SEARCH DIRECTION INITIAL STEP: 0.002048 GRADIENT TOLERANCE: 5.45251 ENERGY: 972 342.1517 942.2501 641.8717 6.0809 -9443.8978 326.4757 0.0000 0.0000 0.0000 -7185.0677 0.0000 -68.9180 128.5058 49881.6000 -68.9180 128.5058 ENERGY: 973 347.7098 943.3244 642.1610 5.9277 -9450.9065 327.1386 0.0000 0.0000 0.0000 -7184.6451 0.0000 -91.8804 106.2679 49881.6000 -91.8804 106.2679 BRACKET: 0.000627679 11.2699 -54525.1 -17289.7 19996.8 ENERGY: 974 344.0340 942.1723 641.9577 6.0080 -9447.1418 326.6428 0.0000 0.0000 0.0000 -7186.3272 0.0000 -74.7380 118.4419 49881.6000 -74.7380 118.4419 BRACKET: 0.000313839 1.68211 -17289.7 -4.00207 19996.8 NEW SEARCH DIRECTION INITIAL STEP: 0.001024 GRADIENT TOLERANCE: 5.17631 ENERGY: 975 342.4565 939.9562 641.8749 5.9479 -9449.7951 326.3735 0.0000 0.0000 0.0000 -7193.1862 0.0000 -54.0292 115.1275 49881.6000 -54.0292 115.1275 ENERGY: 976 342.1704 938.8430 641.8830 5.8924 -9452.4628 326.3637 0.0000 0.0000 0.0000 -7197.3103 0.0000 -42.6134 111.1266 49881.6000 -42.6134 111.1266 ENERGY: 977 345.4714 939.9248 642.1725 5.7955 -9457.8398 327.1288 0.0000 0.0000 0.0000 -7197.3467 0.0000 -47.6094 101.1251 49881.6000 -47.6094 101.1251 ENERGY: 978 367.6079 955.3181 643.8451 5.6570 -9468.7576 331.8629 0.0000 0.0000 0.0000 -7164.4666 0.0000 -168.5109 73.6743 49881.6000 -168.5109 73.6743 BRACKET: 0.000953607 32.8802 -17340.9 17121.6 86404 ENERGY: 979 343.1863 938.8362 641.9832 5.8413 -9455.1615 326.6173 0.0000 0.0000 0.0000 -7198.6972 0.0000 -40.4876 106.4271 49881.6000 -40.4876 106.4271 BRACKET: 0.000317869 1.38694 -17340.9 -3.7396 17121.6 NEW SEARCH DIRECTION INITIAL STEP: 0.002048 GRADIENT TOLERANCE: 5.29667 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 980 339.6569 936.3693 641.8568 5.8069 -9460.1275 326.6199 0.0000 0.0000 0.0000 -7209.8176 0.0000 -17.1938 79.4942 49881.6000 -17.1938 79.4942 ENERGY: 981 340.8887 938.3704 642.0984 5.7963 -9465.1510 327.6779 0.0000 0.0000 0.0000 -7210.3194 0.0000 -31.4728 49.9432 49881.6000 -31.4728 49.9432 ENERGY: 982 357.6716 955.7645 643.6884 5.8456 -9475.3724 333.0173 0.0000 0.0000 0.0000 -7179.3851 0.0000 -172.4432 -16.5961 49881.6000 -172.4432 -16.5961 BRACKET: 0.000930695 30.9342 -18742 15502.8 84305 ENERGY: 983 339.7412 936.9111 641.9434 5.7982 -9462.8699 327.0674 0.0000 0.0000 0.0000 -7211.4086 0.0000 -20.3616 63.6380 49881.6000 -20.3616 63.6380 BRACKET: 0.000310232 1.59106 -18742 -8.5314 15502.8 ENERGY: 984 339.8120 937.0158 641.9555 5.7978 -9463.0969 327.1186 0.0000 0.0000 0.0000 -7211.3972 0.0000 -21.1210 62.2980 49881.6000 -21.1210 62.2980 BRACKET: 0.000183816 1.59106 -18742 -8.5314 1542.02 ENERGY: 985 339.7478 936.9211 641.9445 5.7982 -9462.8925 327.0724 0.0000 0.0000 0.0000 -7211.4085 0.0000 -20.4339 63.5045 49881.6000 -20.4339 63.5045 BRACKET: 0.000171175 1.59106 -18742 -8.5314 146.519 ENERGY: 986 339.7419 936.9121 641.9435 5.7982 -9462.8721 327.0679 0.0000 0.0000 0.0000 -7211.4087 0.0000 -20.3689 63.6246 49881.6000 -20.3689 63.6246 BRACKET: 1.40462e-06 0.000189838 -8.5314 6.97333 146.519 ENERGY: 987 339.7417 936.9119 641.9435 5.7982 -9462.8717 327.0678 0.0000 0.0000 0.0000 -7211.4087 0.0000 -20.3674 63.6274 49881.6000 -20.3674 63.6274 BRACKET: 1.40462e-07 1.40062e-06 -8.5314 3.73493 6.97333 NEW SEARCH DIRECTION INITIAL STEP: 0.002048 GRADIENT TOLERANCE: 5.30984 ENERGY: 988 336.2299 935.1948 641.9081 5.8353 -9468.7982 327.3608 0.0000 0.0000 0.0000 -7222.2692 0.0000 -24.8328 14.3852 49881.6000 -24.8328 14.3852 ENERGY: 989 337.6432 937.9964 642.2549 5.8963 -9474.7842 328.6888 0.0000 0.0000 0.0000 -7222.3047 0.0000 -67.4661 -37.2388 49881.6000 -67.4661 -37.2388 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 990 355.2784 957.1437 644.0949 6.0891 -9486.9373 334.4889 0.0000 0.0000 0.0000 -7189.8423 0.0000 -267.0773 -147.4333 49881.6000 -267.0773 -147.4333 BRACKET: 0.000919498 32.4624 -17777.4 17546 88452.4 ENERGY: 991 336.3257 936.0401 642.0348 5.8630 -9471.8051 327.8993 0.0000 0.0000 0.0000 -7223.6421 0.0000 -41.5386 -11.3178 49881.6000 -41.5386 -11.3178 BRACKET: 0.000306499 1.37286 -17777.4 -4.42481 17546 NEW SEARCH DIRECTION INITIAL STEP: 0.002048 GRADIENT TOLERANCE: 4.91356 ENERGY: 992 335.0338 933.7965 642.2171 5.9226 -9478.8047 328.1293 0.0000 0.0000 0.0000 -7233.7054 0.0000 -75.9253 -64.7841 49881.6000 -75.9253 -64.7841 ENERGY: 993 338.9717 935.9099 642.7418 5.9978 -9485.8683 329.2750 0.0000 0.0000 0.0000 -7232.9721 0.0000 -146.9810 -120.7050 49881.6000 -146.9810 -120.7050 BRACKET: 0.000629746 10.0633 -49135.6 -14820.3 19495.7 ENERGY: 994 336.0940 934.1749 642.4018 5.9532 -9481.8507 328.5118 0.0000 0.0000 0.0000 -7234.7151 0.0000 -102.1473 -88.6636 49881.6000 -102.1473 -88.6636 BRACKET: 0.000314873 1.74303 -14820.3 4.3237 19495.7 NEW SEARCH DIRECTION INITIAL STEP: 0.001024 GRADIENT TOLERANCE: 4.44815 ENERGY: 995 335.9790 931.8701 642.5400 5.9674 -9485.3607 328.3119 0.0000 0.0000 0.0000 -7240.6924 0.0000 -126.7116 -111.2397 49881.6000 -126.7116 -111.2397 ENERGY: 996 337.1090 930.6116 642.7515 5.9835 -9488.8821 328.3111 0.0000 0.0000 0.0000 -7244.1154 0.0000 -159.7069 -134.4491 49881.6000 -159.7069 -134.4491 ENERGY: 997 343.1021 931.2359 643.3952 6.0217 -9495.9645 328.9073 0.0000 0.0000 0.0000 -7243.3024 0.0000 -251.0395 -182.8217 49881.6000 -251.0395 -182.8217 BRACKET: 0.000489166 3.42293 -28822.2 -13165 18163 ENERGY: 998 339.0220 930.3636 642.9863 5.9986 -9491.8527 328.4646 0.0000 0.0000 0.0000 -7245.0176 0.0000 -193.9821 -154.4639 49881.6000 -193.9821 -154.4639 BRACKET: 0.00032611 1.7152 -13165 1.38119 18163 NEW SEARCH DIRECTION INITIAL STEP: 0.001024 GRADIENT TOLERANCE: 4.34267 ENERGY: 999 338.9844 927.7763 643.1535 5.9912 -9494.8730 328.0665 0.0000 0.0000 0.0000 -7250.9010 0.0000 -225.9626 -173.7210 49881.6000 -225.9626 -173.7210 TIMING: 1000 CPU: 198.711, 0.172335/step Wall: 198.711, 0.172335/step, 0 hours remaining, 10784 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1000 338.9844 927.7763 643.1535 5.9912 -9494.8730 328.0665 0.0000 0.0000 0.0000 -7250.9010 0.0000 -225.9626 -173.7210 49881.6000 -225.9626 -173.7210 WRITING COORDINATES TO DCD FILE AT STEP 1000 TCL: Writing to files with basename min_fix. WRITING EXTENDED SYSTEM TO OUTPUT FILE AT STEP 1000 WRITING COORDINATES TO OUTPUT FILE AT STEP 1000 WRITING VELOCITIES TO OUTPUT FILE AT STEP 1000 TCL: Setting parameter fixedAtoms to off TCL: Minimizing for 1000 steps ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1000 338.9844 927.7763 643.1535 5.9912 -9494.8730 328.0665 0.0000 0.0000 0.0000 -7250.9010 0.0000 -737.2010 -677.2235 49881.6000 -737.2010 -677.2235 INITIAL STEP: 1e-06 GRADIENT TOLERANCE: 13.4413 ENERGY: 1001 338.9297 927.7077 643.1518 5.9890 -9494.8702 328.0567 0.0000 0.0000 0.0000 -7251.0354 0.0000 -736.8782 -676.9966 49881.6000 -736.8782 -676.9966 ENERGY: 1002 338.8752 927.6391 643.1500 5.9867 -9494.8675 328.0469 0.0000 0.0000 0.0000 -7251.1695 0.0000 -736.5556 -676.7698 49881.6000 -736.5556 -676.7698 ENERGY: 1003 338.7664 927.5022 643.1466 5.9822 -9494.8621 328.0274 0.0000 0.0000 0.0000 -7251.4373 0.0000 -735.9108 -676.3164 49881.6000 -735.9108 -676.3164 ENERGY: 1004 338.5500 927.2291 643.1398 5.9732 -9494.8511 327.9883 0.0000 0.0000 0.0000 -7251.9707 0.0000 -734.6217 -675.4092 49881.6000 -734.6217 -675.4092 ENERGY: 1005 338.1223 926.6854 643.1262 5.9555 -9494.8294 327.9101 0.0000 0.0000 0.0000 -7253.0298 0.0000 -732.0573 -673.6049 49881.6000 -732.0573 -673.6049 ENERGY: 1006 337.2869 925.6089 643.0994 5.9211 -9494.7860 327.7542 0.0000 0.0000 0.0000 -7255.1155 0.0000 -726.9641 -670.0178 49881.6000 -726.9641 -670.0178 ENERGY: 1007 335.6963 923.4990 643.0469 5.8559 -9494.6996 327.4436 0.0001 0.0000 0.0000 -7259.1578 0.0000 -716.9287 -662.9378 49881.6000 -716.9287 -662.9378 ENERGY: 1008 332.8351 919.4521 642.9470 5.7404 -9494.5268 326.8277 0.0005 0.0000 0.0000 -7266.7239 0.0000 -697.4462 -649.1381 49881.6000 -697.4462 -649.1381 ENERGY: 1009 328.3879 912.0534 642.7673 5.5704 -9494.1822 325.6168 0.0021 0.0000 0.0000 -7279.7842 0.0000 -660.8451 -622.9926 49881.6000 -660.8451 -622.9926 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1010 324.5547 900.0643 642.4891 5.4835 -9493.5001 323.2775 0.0083 0.0000 0.0000 -7297.6226 0.0000 -597.1140 -576.5407 49881.6000 -597.1140 -576.5407 ENERGY: 1011 336.8207 887.5302 642.2671 6.3992 -9492.1569 318.9227 0.0334 0.0000 0.0000 -7300.1837 0.0000 -507.3547 -506.8654 49881.6000 -507.3547 -506.8654 ENERGY: 1012 438.6308 909.7281 643.2607 13.2644 -9489.5608 311.4657 0.1334 0.0000 0.0000 -7173.0776 0.0000 -477.8377 -460.0888 49881.6000 -477.8377 -460.0888 BRACKET: 0.001536 127.106 -48114.4 38086.5 210069 ENERGY: 1013 328.1533 891.1679 642.3092 5.8075 -9492.7474 320.7947 0.0202 0.0000 0.0000 -7304.4946 0.0000 -540.8388 -533.8474 49881.6000 -540.8388 -533.8474 BRACKET: 0.000512 6.87199 -48114.4 3.86499 38086.5 RESTARTING CONJUGATE GRADIENT ALGORITHM INITIAL STEP: 0.000512 GRADIENT TOLERANCE: 7.19029 ENERGY: 1014 321.5797 877.0253 641.9507 5.0052 -9493.4229 320.2256 0.0187 0.0000 0.0000 -7327.6177 0.0000 -386.9114 -493.0111 49881.6000 -386.9114 -493.0111 ENERGY: 1015 335.8255 868.8661 641.7063 4.4160 -9494.1450 319.9268 0.0181 0.0000 0.0000 -7323.3861 0.0000 -259.9405 -469.7193 49881.6000 -259.9405 -469.7193 BRACKET: 0.001024 23.1231 -71902.9 -18435.7 34954.7 ENERGY: 1016 324.1446 873.5333 641.8536 4.7788 -9493.6667 320.0917 0.0184 0.0000 0.0000 -7329.2464 0.0000 -340.0301 -482.9856 49881.6000 -340.0301 -482.9856 BRACKET: 0.000512 5.86023 -18435.7 5.01476 34954.7 RESTARTING CONJUGATE GRADIENT ALGORITHM INITIAL STEP: 0.000256 GRADIENT TOLERANCE: 5.73409 ENERGY: 1017 319.1260 870.0942 641.6555 4.8571 -9495.3914 318.7619 0.0230 0.0000 0.0000 -7340.8737 0.0000 -431.9244 -522.9275 49881.6000 -431.9244 -522.9275 ENERGY: 1018 318.5555 868.2263 641.4743 4.9634 -9497.1301 317.4888 0.0282 0.0000 0.0000 -7346.3936 0.0000 -529.6861 -567.5977 49881.6000 -529.6861 -567.5977 ENERGY: 1019 330.6511 869.3121 641.1641 5.2683 -9500.6557 315.1121 0.0403 0.0000 0.0000 -7339.1078 0.0000 -742.8282 -671.1418 49881.6000 -742.8282 -671.1418 BRACKET: 0.000768 7.28579 -33492.2 -9634.69 38108.5 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1020 319.5794 867.9235 641.4061 5.0147 -9497.8368 316.9909 0.0304 0.0000 0.0000 -7346.8917 0.0000 -570.8222 -586.9772 49881.6000 -570.8222 -586.9772 BRACKET: 0.000512 7.78394 -9634.69 -0.31579 38108.5 NEW SEARCH DIRECTION INITIAL STEP: 0.000256 GRADIENT TOLERANCE: 4.66939 ENERGY: 1021 318.4415 864.1449 641.2577 4.9691 -9498.1447 316.0903 0.0337 0.0000 0.0000 -7353.2075 0.0000 -563.3687 -577.5481 49881.6000 -563.3687 -577.5481 ENERGY: 1022 317.4096 860.4772 641.1188 4.9320 -9498.4534 315.2098 0.0372 0.0000 0.0000 -7359.2687 0.0000 -556.4551 -568.3191 49881.6000 -556.4551 -568.3191 ENERGY: 1023 315.6622 853.4753 640.8696 4.8831 -9499.0711 313.5092 0.0447 0.0000 0.0000 -7370.6270 0.0000 -544.2290 -550.4435 49881.6000 -544.2290 -550.4435 ENERGY: 1024 313.4207 840.8063 640.4848 4.8881 -9500.3163 310.3487 0.0618 0.0000 0.0000 -7390.3058 0.0000 -526.2590 -517.0988 49881.6000 -526.2590 -517.0988 ENERGY: 1025 313.8606 820.8226 640.1683 5.3162 -9502.8416 304.9913 0.1047 0.0000 0.0000 -7417.5779 0.0000 -516.1608 -459.9605 49881.6000 -516.1608 -459.9605 ENERGY: 1026 333.8205 802.4133 641.3373 7.9087 -9508.0438 298.1719 0.2251 0.0000 0.0000 -7424.1671 0.0000 -598.8878 -383.4386 49881.6000 -598.8878 -383.4386 ENERGY: 1027 446.9860 853.3330 650.8492 20.6162 -9519.0823 301.1511 0.6044 0.0000 0.0000 -7245.5425 0.0000 -1168.5801 -372.4213 49881.6000 -1168.5801 -372.4213 BRACKET: 0.0066224 178.625 -17441.8 11445.3 69785.6 ENERGY: 1028 322.9144 806.2587 640.5869 6.5968 -9505.9549 300.2476 0.1718 0.0000 0.0000 -7429.1787 0.0000 -549.7143 -407.8225 49881.6000 -549.7143 -407.8225 BRACKET: 0.00220747 11.6008 -17441.8 6.80668 11445.3 ENERGY: 1029 321.5968 807.2429 640.5058 6.4302 -9505.6399 300.6364 0.1643 0.0000 0.0000 -7429.0635 0.0000 -544.1120 -412.2136 49881.6000 -544.1120 -412.2136 BRACKET: 0.00100863 5.01163 -1734.63 6.80668 11445.3 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1030 322.7785 806.3524 640.5784 6.5797 -9505.9231 300.2856 0.1711 0.0000 0.0000 -7429.1774 0.0000 -549.1297 -408.2515 49881.6000 -549.1297 -408.2515 BRACKET: 0.000888744 5.01163 -167.318 6.80668 11445.3 ENERGY: 1031 322.9008 806.2680 640.5861 6.5951 -9505.9517 300.2514 0.1717 0.0000 0.0000 -7429.1787 0.0000 -549.6560 -407.8657 49881.6000 -549.6560 -407.8657 BRACKET: 1.33204e-05 0.00129721 -167.318 -10.6055 6.80668 ENERGY: 1032 322.9053 806.2649 640.5863 6.5956 -9505.9528 300.2501 0.1718 0.0000 0.0000 -7429.1787 0.0000 -549.6756 -407.8512 49881.6000 -549.6756 -407.8512 BRACKET: 1.33204e-06 1.10061e-05 -10.6055 -4.75161 6.80668 ENERGY: 1033 322.9066 806.2640 640.5864 6.5958 -9505.9531 300.2498 0.1718 0.0000 0.0000 -7429.1787 0.0000 -549.6810 -407.8473 49881.6000 -549.6810 -407.8473 BRACKET: 5.69971e-07 4.12308e-06 -10.6055 -4.75161 -3.15495 NEW SEARCH DIRECTION INITIAL STEP: 0.004096 GRADIENT TOLERANCE: 11.2578 ENERGY: 1034 407.5794 792.8239 642.5350 6.5607 -9531.4622 308.4705 0.2987 0.0000 0.0000 -7373.1941 0.0000 -1314.4227 -1387.8688 49881.6000 -1314.4227 -1387.8688 BRACKET: 0.00171662 55.9846 -112578 -112578 178209 ENERGY: 1035 313.1262 787.4547 641.0061 5.8148 -9515.7513 301.4382 0.2117 0.0000 0.0000 -7466.6996 0.0000 -780.0098 -750.2291 49881.6000 -780.0098 -750.2291 BRACKET: 0.00171662 93.5055 -112578 -123.549 178209 ENERGY: 1036 316.5393 786.0355 641.1113 5.7788 -9517.3089 301.8475 0.2191 0.0000 0.0000 -7465.7774 0.0000 -824.1111 -808.7141 49881.6000 -824.1111 -808.7141 BRACKET: 0.000770626 37.5209 -112578 -123.549 17666.7 ENERGY: 1037 313.4069 787.2935 641.0161 5.8101 -9515.9070 301.4763 0.2124 0.0000 0.0000 -7466.6916 0.0000 -784.3261 -756.0245 49881.6000 -784.3261 -756.0245 BRACKET: 0.000676026 37.5209 -112578 -123.549 1655.09 ENERGY: 1038 313.1537 787.4383 641.0071 5.8144 -9515.7667 301.4420 0.2118 0.0000 0.0000 -7466.6995 0.0000 -780.4387 -750.8064 49881.6000 -780.4387 -750.8064 BRACKET: 0.000666566 37.5209 -112578 -123.549 54.3164 ENERGY: 1039 313.1329 787.4507 641.0063 5.8147 -9515.7552 301.4391 0.2117 0.0000 0.0000 -7466.6997 0.0000 -780.1157 -750.3713 49881.6000 -780.1157 -750.3713 BRACKET: 1.05111e-06 0.000218189 -123.549 -80.039 54.3164 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1040 313.1353 787.4493 641.0064 5.8147 -9515.7565 301.4394 0.2117 0.0000 0.0000 -7466.6997 0.0000 -780.1524 -750.4206 49881.6000 -780.1524 -750.4206 BRACKET: 7.93989e-07 0.000226576 -80.039 -64.8865 54.3164 ENERGY: 1041 313.1371 787.4482 641.0065 5.8146 -9515.7575 301.4397 0.2118 0.0000 0.0000 -7466.6997 0.0000 -780.1812 -750.4594 49881.6000 -780.1812 -750.4594 BRACKET: 7.04442e-07 0.000230338 -64.8865 -52.9666 54.3164 ENERGY: 1042 313.1388 787.4472 641.0066 5.8146 -9515.7585 301.4399 0.2118 0.0000 0.0000 -7466.6997 0.0000 -780.2072 -750.4944 49881.6000 -780.2072 -750.4944 BRACKET: 6.33998e-07 0.000232786 -52.9666 -42.2386 54.3164 ENERGY: 1043 313.1403 787.4463 641.0066 5.8146 -9515.7593 301.4401 0.2118 0.0000 0.0000 -7466.6997 0.0000 -780.2306 -750.5258 49881.6000 -780.2306 -750.5258 BRACKET: 5.70598e-07 0.000233239 -42.2386 -32.5833 54.3164 ENERGY: 1044 313.1416 787.4455 641.0067 5.8146 -9515.7599 301.4403 0.2118 0.0000 0.0000 -7466.6995 0.0000 -780.2493 -750.5518 49881.6000 -780.2493 -750.5518 BRACKET: 1.08414e-07 0.000225071 -42.2386 -32.5833 -23.8908 NEW SEARCH DIRECTION INITIAL STEP: 0.001024 GRADIENT TOLERANCE: 3.11323 ENERGY: 1045 313.9398 773.8200 640.3372 5.2899 -9517.6605 299.6963 0.2287 0.0000 0.0000 -7484.3487 0.0000 -692.2876 -691.2239 49881.6000 -692.2876 -691.2239 ENERGY: 1046 318.5897 762.5371 639.7852 4.9391 -9519.5753 298.2473 0.2466 0.0000 0.0000 -7495.2303 0.0000 -614.8407 -636.2090 49881.6000 -614.8407 -636.2090 ENERGY: 1047 339.5718 746.9152 639.0274 4.7444 -9523.4464 296.2397 0.2856 0.0000 0.0000 -7496.6623 0.0000 -491.5092 -539.1090 49881.6000 -491.5092 -539.1090 ENERGY: 1048 429.3586 742.7954 638.8550 6.2868 -9531.3501 295.8465 0.3758 0.0000 0.0000 -7417.8320 0.0000 -371.2492 -396.4685 49881.6000 -371.2492 -396.4685 BRACKET: 0.00405318 78.8303 -11095.7 8987.02 49437.6 ENERGY: 1049 328.2501 752.7653 639.3098 4.7492 -9521.7076 296.9903 0.2676 0.0000 0.0000 -7499.3753 0.0000 -541.4593 -580.4006 49881.6000 -541.4593 -580.4006 BRACKET: 0.00135106 4.14504 -11095.7 -3.14105 8987.02 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1050 329.2406 752.0978 639.2775 4.7428 -9521.8811 296.9045 0.2694 0.0000 0.0000 -7499.3485 0.0000 -536.0858 -576.1169 49881.6000 -536.0858 -576.1169 BRACKET: 0.000807224 4.14504 -11095.7 -3.14105 895.215 ENERGY: 1051 328.3477 752.6977 639.3066 4.7485 -9521.7250 296.9816 0.2678 0.0000 0.0000 -7499.3750 0.0000 -540.9180 -579.9705 49881.6000 -540.9180 -579.9705 BRACKET: 0.00075284 4.14504 -11095.7 -3.14105 86.6881 ENERGY: 1052 328.2598 752.7585 639.3095 4.7491 -9521.7094 296.9895 0.2677 0.0000 0.0000 -7499.3753 0.0000 -541.4050 -580.3574 49881.6000 -541.4050 -580.3574 BRACKET: 0.000747402 4.14504 -11095.7 -3.14105 5.84155 ENERGY: 1053 328.2511 752.7646 639.3098 4.7492 -9521.7078 296.9902 0.2676 0.0000 0.0000 -7499.3753 0.0000 -541.4539 -580.3963 49881.6000 -541.4539 -580.3963 BRACKET: 6.04263e-07 1.46322e-05 -3.14105 -2.24276 5.84155 NEW SEARCH DIRECTION INITIAL STEP: 0.002048 GRADIENT TOLERANCE: 7.94024 ENERGY: 1054 321.9167 754.1823 638.5361 4.7574 -9535.9848 296.7157 0.3355 0.0000 0.0000 -7519.5413 0.0000 -1250.4960 -1126.5292 49881.6000 -1250.4960 -1126.5292 ENERGY: 1055 390.4722 775.6658 638.3324 5.2790 -9550.5263 299.1842 0.4145 0.0000 0.0000 -7441.1783 0.0000 -2063.3583 -1738.8756 49881.6000 -2063.3583 -1738.8756 BRACKET: 0.00174032 78.363 -79402.4 33242.6 147068 ENERGY: 1056 316.0088 751.7067 638.7035 4.7031 -9531.7525 296.5229 0.3143 0.0000 0.0000 -7523.7932 0.0000 -1030.7644 -958.6879 49881.6000 -1030.7644 -958.6879 BRACKET: 0.000870161 24.4179 -79402.4 -64.4678 33242.6 ENERGY: 1057 316.3072 751.8763 638.6845 4.7066 -9532.1741 296.5316 0.3164 0.0000 0.0000 -7523.7515 0.0000 -1052.3246 -975.2059 49881.6000 -1052.3246 -975.2059 BRACKET: 0.000639437 24.4179 -79402.4 -64.4678 3261.67 ENERGY: 1058 316.0357 751.7229 638.7016 4.7034 -9531.7946 296.5236 0.3145 0.0000 0.0000 -7523.7928 0.0000 -1032.9159 -960.3367 49881.6000 -1032.9159 -960.3367 BRACKET: 0.000616365 24.4179 -79402.4 -64.4678 268.101 ENERGY: 1059 316.0128 751.7091 638.7032 4.7032 -9531.7589 296.5230 0.3144 0.0000 0.0000 -7523.7932 0.0000 -1031.0920 -958.9390 49881.6000 -1031.0920 -958.9390 BRACKET: 2.5636e-06 0.000390558 -64.4678 -13.849 268.101 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1060 316.0151 751.7105 638.7030 4.7032 -9531.7625 296.5230 0.3144 0.0000 0.0000 -7523.7932 0.0000 -1031.2745 -959.0789 49881.6000 -1031.2745 -959.0789 BRACKET: 6.07539e-07 1.29192e-05 -64.4678 -13.849 14.3455 ENERGY: 1061 316.0134 751.7095 638.7032 4.7032 -9531.7598 296.5230 0.3144 0.0000 0.0000 -7523.7932 0.0000 -1031.1369 -958.9734 49881.6000 -1031.1369 -958.9734 BRACKET: 2.1734e-07 6.60152e-06 -13.849 -6.91163 14.3455 NEW SEARCH DIRECTION INITIAL STEP: 0.001024 GRADIENT TOLERANCE: 2.52235 ENERGY: 1062 316.0612 743.6924 638.1423 4.4958 -9534.7270 295.7988 0.3336 0.0000 0.0000 -7536.2029 0.0000 -842.6921 -808.8616 49881.6000 -842.6921 -808.8616 ENERGY: 1063 322.2294 737.3188 637.6824 4.4194 -9537.6787 295.2833 0.3539 0.0000 0.0000 -7540.3916 0.0000 -664.5274 -664.5475 49881.6000 -664.5274 -664.5475 ENERGY: 1064 352.8312 729.5034 637.0677 4.6501 -9543.5387 294.8807 0.3972 0.0000 0.0000 -7524.2084 0.0000 -339.0145 -393.3223 49881.6000 -339.0145 -393.3223 BRACKET: 0.00196585 16.1832 -12659.8 -133.786 24805.1 ENERGY: 1065 324.1954 736.2413 637.6026 4.4196 -9538.2678 295.2053 0.3580 0.0000 0.0000 -7540.2456 0.0000 -630.1324 -636.3856 49881.6000 -630.1324 -636.3856 BRACKET: 0.000786339 4.18869 -12659.8 -133.786 2366.88 ENERGY: 1066 322.4151 737.2081 637.6742 4.4192 -9537.7378 295.2751 0.3543 0.0000 0.0000 -7540.3918 0.0000 -661.0704 -661.7221 49881.6000 -661.0704 -661.7221 BRACKET: 0.000131056 0.146281 -133.786 116.347 2366.88 ENERGY: 1067 322.3349 737.2556 637.6777 4.4193 -9537.7124 295.2786 0.3541 0.0000 0.0000 -7540.3922 0.0000 -662.5576 -662.9378 49881.6000 -662.5576 -662.9378 BRACKET: 1.31056e-05 0.000595443 -133.786 8.74117 116.347 ENERGY: 1068 322.3243 737.2619 637.6782 4.4193 -9537.7091 295.2791 0.3541 0.0000 0.0000 -7540.3922 0.0000 -662.7545 -663.0987 49881.6000 -662.7545 -663.0987 BRACKET: 6.38484e-06 0.000348053 -5.51137 8.74117 116.347 ENERGY: 1069 322.3328 737.2569 637.6778 4.4193 -9537.7118 295.2787 0.3541 0.0000 0.0000 -7540.3922 0.0000 -662.5973 -662.9702 49881.6000 -662.5973 -662.9702 BRACKET: 5.78884e-06 0.000348053 5.8638 8.74117 116.347 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1070 322.3347 737.2557 637.6777 4.4193 -9537.7124 295.2786 0.3541 0.0000 0.0000 -7540.3922 0.0000 -662.5616 -662.9410 49881.6000 -662.5616 -662.9410 BRACKET: 1.50761e-07 7.91764e-06 5.8638 8.45341 8.74117 ENERGY: 1071 322.3345 737.2559 637.6777 4.4193 -9537.7123 295.2786 0.3541 0.0000 0.0000 -7540.3922 0.0000 -662.5651 -662.9440 49881.6000 -662.5651 -662.9440 BRACKET: 2.86446e-08 2.68108e-06 8.19442 8.45341 8.74117 ENERGY: 1072 322.3347 737.2558 637.6777 4.4193 -9537.7124 295.2786 0.3541 0.0000 0.0000 -7540.3922 0.0000 -662.5619 -662.9413 49881.6000 -662.5619 -662.9413 BRACKET: 1.35685e-08 3.18018e-06 8.19442 8.42754 8.45341 ENERGY: 1073 322.3347 737.2558 637.6777 4.4193 -9537.7124 295.2786 0.3541 0.0000 0.0000 -7540.3922 0.0000 -662.5622 -662.9416 49881.6000 -662.5622 -662.9416 BRACKET: 2.57801e-09 5.23521e-07 8.40419 8.42754 8.45341 ENERGY: 1074 322.3347 737.2558 637.6777 4.4193 -9537.7124 295.2786 0.3541 0.0000 0.0000 -7540.3922 0.0000 -662.5620 -662.9414 49881.6000 -662.5620 -662.9414 BRACKET: 1.22116e-09 5.49133e-07 8.40419 8.4252 8.42754 NEW SEARCH DIRECTION INITIAL STEP: 0.001024 GRADIENT TOLERANCE: 3.64626 ENERGY: 1075 317.7885 733.9389 637.2380 4.6317 -9541.5495 294.6641 0.3786 0.0000 0.0000 -7552.9096 0.0000 -797.6651 -799.5924 49881.6000 -797.6651 -799.5924 ENERGY: 1076 315.9302 731.7539 636.8996 4.9722 -9545.3806 294.2443 0.4043 0.0000 0.0000 -7561.1762 0.0000 -939.8684 -939.6789 49881.6000 -939.8684 -939.6789 ENERGY: 1077 320.3153 730.7792 636.5236 6.0401 -9553.0231 293.9926 0.4595 0.0000 0.0000 -7564.9128 0.0000 -1245.5597 -1230.1325 49881.6000 -1245.5597 -1230.1325 ENERGY: 1078 361.8044 742.4044 636.9471 9.7409 -9568.2123 295.8812 0.5843 0.0000 0.0000 -7520.8500 0.0000 -1941.8650 -1851.8582 49881.6000 -1941.8650 -1851.8582 BRACKET: 0.00240906 44.0629 -15284.2 6003.23 48955.6 ENERGY: 1079 317.9839 730.5958 636.5892 5.6869 -9550.8728 293.9838 0.4434 0.0000 0.0000 -7565.5898 0.0000 -1156.5813 -1146.9311 49881.6000 -1156.5813 -1146.9311 BRACKET: 0.000803021 4.41359 -15284.2 -4.58522 6003.23 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1080 318.1783 730.5979 636.5813 5.7204 -9551.0878 293.9819 0.4450 0.0000 0.0000 -7565.5831 0.0000 -1165.3766 -1155.2014 49881.6000 -1165.3766 -1155.2014 BRACKET: 0.000599452 4.41359 -15284.2 -4.58522 595.775 ENERGY: 1081 318.0029 730.5958 636.5884 5.6902 -9550.8943 293.9836 0.4436 0.0000 0.0000 -7565.5897 0.0000 -1157.4598 -1147.7576 49881.6000 -1157.4598 -1147.7576 BRACKET: 0.000579095 4.41359 -15284.2 -4.58522 55.4462 ENERGY: 1082 317.9858 730.5958 636.5892 5.6872 -9550.8750 293.9838 0.4435 0.0000 0.0000 -7565.5898 0.0000 -1156.6691 -1147.0137 49881.6000 -1156.6691 -1147.0137 BRACKET: 2.26188e-06 5.64296e-05 -4.58522 1.41791 55.4462 NEW SEARCH DIRECTION INITIAL STEP: 0.002048 GRADIENT TOLERANCE: 4.29728 ENERGY: 1083 316.1627 721.7059 635.5640 5.6175 -9556.4245 292.7076 0.5038 0.0000 0.0000 -7584.1630 0.0000 -726.8107 -721.4759 49881.6000 -726.8107 -721.4759 ENERGY: 1084 334.5961 717.6353 634.8484 5.8168 -9561.9303 292.3631 0.5699 0.0000 0.0000 -7576.1008 0.0000 -339.3828 -318.3402 49881.6000 -339.3828 -318.3402 BRACKET: 0.00148457 18.5732 -42972.8 -7078.26 28801.2 ENERGY: 1085 318.1951 720.5219 635.3985 5.6356 -9557.5145 292.5656 0.5164 0.0000 0.0000 -7584.6814 0.0000 -647.0226 -640.1758 49881.6000 -647.0226 -640.1758 BRACKET: 0.000742287 8.58059 -7078.26 0.327515 28801.2 NEW SEARCH DIRECTION INITIAL STEP: 0.001024 GRADIENT TOLERANCE: 3.32605 ENERGY: 1086 315.0645 717.6511 634.7531 4.9696 -9560.6397 291.8807 0.5445 0.0000 0.0000 -7595.7762 0.0000 -802.0998 -809.7913 49881.6000 -802.0998 -809.7913 ENERGY: 1087 314.8844 715.6512 634.1741 4.5043 -9563.7562 291.3901 0.5737 0.0000 0.0000 -7602.5785 0.0000 -965.0308 -983.3887 49881.6000 -965.0308 -983.3887 ENERGY: 1088 323.3692 714.2769 633.2122 4.1787 -9569.9592 290.9983 0.6353 0.0000 0.0000 -7603.2886 0.0000 -1314.3765 -1342.4546 49881.6000 -1314.3765 -1342.4546 ENERGY: 1089 375.7461 722.1206 632.0464 5.9656 -9582.2446 292.6271 0.7716 0.0000 0.0000 -7552.9672 0.0000 -2106.6992 -2107.7542 49881.6000 -2106.6992 -2107.7542 BRACKET: 0.00238868 50.3214 -11689.5 9917.68 53344.9 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1090 318.0129 714.4716 633.6213 4.2277 -9567.1198 291.0799 0.6065 0.0000 0.0000 -7605.1000 0.0000 -1150.2438 -1175.7854 49881.6000 -1150.2438 -1175.7854 BRACKET: 0.000796228 2.5215 -11689.5 -0.666431 9917.68 NEW SEARCH DIRECTION INITIAL STEP: 0.002048 GRADIENT TOLERANCE: 3.94315 ENERGY: 1091 317.1079 705.9146 632.7813 4.0989 -9575.2672 291.3897 0.6946 0.0000 0.0000 -7623.2802 0.0000 -1071.1375 -1038.0998 49881.6000 -1071.1375 -1038.0998 ENERGY: 1092 327.4860 700.7135 632.2209 4.5316 -9583.4017 292.6144 0.7896 0.0000 0.0000 -7625.0457 0.0000 -1024.0946 -914.9954 49881.6000 -1024.0946 -914.9954 ENERGY: 1093 382.2285 700.3994 631.9351 7.1306 -9599.6196 297.9191 1.0010 0.0000 0.0000 -7579.0059 0.0000 -1025.5073 -711.7007 49881.6000 -1025.5073 -711.7007 BRACKET: 0.00200619 46.0397 -14928.8 9673.04 59273.7 ENERGY: 1094 322.0623 702.3559 632.4077 4.2939 -9580.2079 292.0226 0.7515 0.0000 0.0000 -7626.3140 0.0000 -1038.7558 -961.6191 49881.6000 -1038.7558 -961.6191 BRACKET: 0.00066873 3.03373 -14928.8 -3.90786 9673.04 NEW SEARCH DIRECTION INITIAL STEP: 0.002048 GRADIENT TOLERANCE: 3.04917 ENERGY: 1095 321.1894 693.8910 631.7987 4.4406 -9583.5424 290.1054 0.8298 0.0000 0.0000 -7641.2874 0.0000 -1169.3401 -1074.5141 49881.6000 -1169.3401 -1074.5141 ENERGY: 1096 330.5832 688.4724 631.3668 4.8069 -9586.8824 288.7953 0.9128 0.0000 0.0000 -7641.9451 0.0000 -1327.0494 -1200.3225 49881.6000 -1327.0494 -1200.3225 ENERGY: 1097 380.3724 686.6198 631.0309 6.2056 -9593.5697 288.0279 1.0928 0.0000 0.0000 -7600.2201 0.0000 -1723.6899 -1490.4894 49881.6000 -1723.6899 -1490.4894 BRACKET: 0.00217695 41.7249 -10772.9 8970.41 48559.8 ENERGY: 1098 325.0416 690.5581 631.5410 4.6132 -9585.3658 289.3146 0.8745 0.0000 0.0000 -7643.4228 0.0000 -1252.0764 -1141.5984 49881.6000 -1252.0764 -1141.5984 BRACKET: 0.000725649 2.13533 -10772.9 1.05095 8970.41 NEW SEARCH DIRECTION INITIAL STEP: 0.002048 GRADIENT TOLERANCE: 3.20193 ENERGY: 1099 319.0840 685.2830 630.8287 4.8231 -9589.8594 290.0138 0.9519 0.0000 0.0000 -7658.8750 0.0000 -1217.2205 -1125.0769 49881.6000 -1217.2205 -1125.0769 Info: Initial time: 8 CPUs 0.17269 s/step 1.99873 days/ns 11104 kB memory TIMING: 1100 CPU: 216.541, 0.172693/step Wall: 216.541, 0.172693/step, 0.0431732 hours remaining, 11104 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1100 320.1158 682.4910 630.3274 5.5225 -9594.3624 291.4858 1.0334 0.0000 0.0000 -7663.3865 0.0000 -1205.1602 -1117.2162 49881.6000 -1205.1602 -1117.2162 WRITING COORDINATES TO DCD FILE AT STEP 1100 ENERGY: 1101 343.1655 684.4239 629.9509 8.4354 -9603.4039 296.8517 1.2083 0.0000 0.0000 -7639.3682 0.0000 -1248.9429 -1126.9410 49881.6000 -1248.9429 -1126.9410 BRACKET: 0.00195845 24.0183 -15302.1 1493.59 35371.5 ENERGY: 1102 319.6980 682.6579 630.3681 5.4302 -9593.9118 291.3032 1.0250 0.0000 0.0000 -7663.4293 0.0000 -1205.3455 -1117.6179 49881.6000 -1205.3455 -1117.6179 BRACKET: 0.000652817 4.55435 -15302.1 -189.881 1493.59 ENERGY: 1103 319.7414 682.6380 630.3634 5.4403 -9593.9625 291.3233 1.0260 0.0000 0.0000 -7663.4301 0.0000 -1205.3148 -1117.5700 49881.6000 -1205.3148 -1117.5700 BRACKET: 6.52817e-05 0.04362 -189.881 -0.916684 1493.59 NEW SEARCH DIRECTION INITIAL STEP: 0.002048 GRADIENT TOLERANCE: 2.55597 ENERGY: 1104 319.7422 676.4639 629.4283 5.7474 -9597.1222 289.6401 1.0848 0.0000 0.0000 -7675.0154 0.0000 -1241.9704 -1178.6533 49881.6000 -1241.9704 -1178.6533 ENERGY: 1105 328.2275 673.1840 628.6499 6.2627 -9600.2913 288.3878 1.1460 0.0000 0.0000 -7674.4335 0.0000 -1301.0398 -1250.4204 49881.6000 -1301.0398 -1250.4204 BRACKET: 0.00138267 11.5853 -25559.7 -7954.54 9643.8 ENERGY: 1106 322.5265 674.6241 629.0569 5.9549 -9598.5542 289.0203 1.1122 0.0000 0.0000 -7676.2592 0.0000 -1265.9057 -1209.7831 49881.6000 -1265.9057 -1209.7831 BRACKET: 0.000691336 1.82569 -7954.54 3.18102 9643.8 ENERGY: 1107 322.1699 674.7815 629.0926 5.9323 -9598.4107 289.0783 1.1095 0.0000 0.0000 -7676.2466 0.0000 -1263.3045 -1206.5703 49881.6000 -1263.3045 -1206.5703 BRACKET: 0.000410002 1.82569 -792.547 3.18102 9643.8 ENERGY: 1108 322.4900 674.6396 629.0605 5.9526 -9598.5398 289.0261 1.1119 0.0000 0.0000 -7676.2590 0.0000 -1265.6429 -1209.4603 49881.6000 -1265.6429 -1209.4603 BRACKET: 0.000381869 1.82569 -76.3912 3.18102 9643.8 ENERGY: 1109 322.5228 674.6257 629.0573 5.9547 -9598.5527 289.0209 1.1122 0.0000 0.0000 -7676.2592 0.0000 -1265.8794 -1209.7509 49881.6000 -1265.8794 -1209.7509 BRACKET: 0.000379055 1.82569 -4.77624 3.18102 9643.8 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1110 322.5247 674.6248 629.0571 5.9548 -9598.5535 289.0206 1.1122 0.0000 0.0000 -7676.2592 0.0000 -1265.8931 -1209.7677 49881.6000 -1265.8931 -1209.7677 BRACKET: 3.12593e-07 1.19663e-06 -4.77624 -0.614375 3.18102 NEW SEARCH DIRECTION INITIAL STEP: 0.001024 GRADIENT TOLERANCE: 2.17581 ENERGY: 1111 320.2574 673.7809 628.3751 5.8297 -9600.1542 287.9839 1.1451 0.0000 0.0000 -7682.7822 0.0000 -1214.3915 -1157.0509 49881.6000 -1214.3915 -1157.0509 ENERGY: 1112 319.3143 673.4113 627.7252 5.7540 -9601.7523 287.0312 1.1788 0.0000 0.0000 -7687.3376 0.0000 -1167.0514 -1106.0557 49881.6000 -1167.0514 -1106.0557 ENERGY: 1113 321.3998 674.0981 626.5226 5.7524 -9604.9402 285.3774 1.2480 0.0000 0.0000 -7690.5420 0.0000 -1084.8544 -1009.2256 49881.6000 -1084.8544 -1009.2256 ENERGY: 1114 341.4566 681.1962 624.5094 6.3602 -9611.3004 283.0767 1.3947 0.0000 0.0000 -7673.3066 0.0000 -970.5527 -836.3458 49881.6000 -970.5527 -836.3458 BRACKET: 0.00206948 17.2353 -10355.4 1058.46 23935.1 ENERGY: 1115 320.9529 673.9437 626.6370 5.7435 -9604.6218 285.5277 1.2410 0.0000 0.0000 -7690.5760 0.0000 -1092.3241 -1018.5979 49881.6000 -1092.3241 -1018.5979 BRACKET: 0.000689828 3.23843 -10355.4 -83.532 1058.46 ENERGY: 1116 320.9952 673.9583 626.6255 5.7443 -9604.6538 285.5125 1.2417 0.0000 0.0000 -7690.5763 0.0000 -1091.5712 -1017.6590 49881.6000 -1091.5712 -1017.6590 BRACKET: 6.89828e-05 0.0343158 -83.532 30.661 1058.46 ENERGY: 1117 320.9864 673.9553 626.6279 5.7441 -9604.6472 285.5156 1.2415 0.0000 0.0000 -7690.5763 0.0000 -1091.7280 -1017.8546 49881.6000 -1091.7280 -1017.8546 BRACKET: 6.89828e-06 0.000313546 -83.532 6.87832 30.661 ENERGY: 1118 320.9830 673.9541 626.6288 5.7440 -9604.6447 285.5168 1.2415 0.0000 0.0000 -7690.5763 0.0000 -1091.7876 -1017.9290 49881.6000 -1091.7876 -1017.9290 BRACKET: 5.46161e-06 0.000315679 -83.532 -2.1628 6.87832 NEW SEARCH DIRECTION INITIAL STEP: 0.002048 GRADIENT TOLERANCE: 2.65044 ENERGY: 1119 316.3237 672.4096 624.8369 5.5130 -9605.8060 283.1999 1.2971 0.0000 0.0000 -7702.2258 0.0000 -1131.6228 -1100.2722 49881.6000 -1131.6228 -1100.2722 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1120 317.1981 672.5367 623.1768 5.4995 -9606.9767 281.2443 1.3548 0.0000 0.0000 -7705.9664 0.0000 -1190.0640 -1190.1834 49881.6000 -1190.0640 -1190.1834 ENERGY: 1121 335.5366 677.8263 620.2526 6.1095 -9609.3530 278.4197 1.4764 0.0000 0.0000 -7689.7319 0.0000 -1362.7900 -1392.7464 49881.6000 -1362.7900 -1392.7464 BRACKET: 0.00176638 16.2345 -13070.1 356.974 27214.7 ENERGY: 1122 316.8618 672.4486 623.3369 5.4912 -9606.8585 281.4236 1.3490 0.0000 0.0000 -7705.9474 0.0000 -1183.3753 -1180.8442 49881.6000 -1183.3753 -1180.8442 BRACKET: 0.00123647 16.2345 -985.59 356.974 27214.7 ENERGY: 1123 317.1045 672.5120 623.2187 5.4971 -9606.9458 281.2910 1.3533 0.0000 0.0000 -7705.9692 0.0000 -1188.2911 -1187.7253 49881.6000 -1188.2911 -1187.7253 BRACKET: 5.88794e-05 0.0217689 -985.59 4.53891 356.974 ENERGY: 1124 317.0788 672.5052 623.2305 5.4965 -9606.9371 281.3042 1.3529 0.0000 0.0000 -7705.9690 0.0000 -1187.7954 -1187.0358 49881.6000 -1187.7954 -1187.0358 BRACKET: 1.97987e-05 0.00275374 -94.4737 4.53891 356.974 ENERGY: 1125 317.1019 672.5113 623.2199 5.4970 -9606.9449 281.2923 1.3533 0.0000 0.0000 -7705.9692 0.0000 -1188.2415 -1187.6564 49881.6000 -1188.2415 -1187.6564 BRACKET: 4.3423e-06 0.000197976 -94.4737 -5.36242 4.53891 ENERGY: 1126 317.1027 672.5115 623.2195 5.4971 -9606.9452 281.2919 1.3533 0.0000 0.0000 -7705.9692 0.0000 -1188.2577 -1187.6789 49881.6000 -1188.2577 -1187.6789 BRACKET: 4.3423e-07 1.44233e-06 -5.36242 -2.13034 4.53891 NEW SEARCH DIRECTION INITIAL STEP: 0.002048 GRADIENT TOLERANCE: 2.7122 ENERGY: 1127 315.7065 666.5070 621.4382 5.2772 -9608.3866 280.4047 1.3983 0.0000 0.0000 -7717.6547 0.0000 -1076.0013 -1117.0356 49881.6000 -1076.0013 -1117.0356 ENERGY: 1128 319.8438 661.9158 619.7700 5.1701 -9609.8488 279.8735 1.4448 0.0000 0.0000 -7721.8308 0.0000 -982.5088 -1053.9172 49881.6000 -982.5088 -1053.9172 ENERGY: 1129 344.7200 656.9637 616.7733 5.2887 -9612.8310 279.8838 1.5422 0.0000 0.0000 -7707.6594 0.0000 -851.7384 -950.1841 49881.6000 -851.7384 -950.1841 BRACKET: 0.00170834 14.1715 -13927.7 -743.033 25626.1 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1130 321.3352 661.1669 619.4499 5.1621 -9610.1418 279.8101 1.4542 0.0000 0.0000 -7721.7633 0.0000 -966.0420 -1042.1766 49881.6000 -966.0420 -1042.1766 BRACKET: 0.000683337 4.17611 -13927.7 -743.033 1893.37 ENERGY: 1131 320.2364 661.7018 619.6805 5.1674 -9609.9303 279.8545 1.4474 0.0000 0.0000 -7721.8422 0.0000 -977.8542 -1050.6220 49881.6000 -977.8542 -1050.6220 BRACKET: 0.000113889 0.0789357 -743.033 -9.75662 1893.37 ENERGY: 1132 320.3411 661.6470 619.6573 5.1668 -9609.9514 279.8497 1.4481 0.0000 0.0000 -7721.8414 0.0000 -976.6551 -1049.7701 49881.6000 -976.6551 -1049.7701 BRACKET: 3.98975e-05 0.0114304 -743.033 -9.75662 180.555 ENERGY: 1133 320.2468 661.6963 619.6782 5.1674 -9609.9324 279.8540 1.4475 0.0000 0.0000 -7721.8423 0.0000 -977.7347 -1050.5373 49881.6000 -977.7347 -1050.5373 BRACKET: 8.22133e-06 0.000925805 -9.75662 9.27417 180.555 ENERGY: 1134 320.2458 661.6969 619.6784 5.1674 -9609.9322 279.8540 1.4475 0.0000 0.0000 -7721.8423 0.0000 -977.7465 -1050.5456 49881.6000 -977.7465 -1050.5456 BRACKET: 7.48141e-06 0.000925805 7.37141 9.27417 180.555 ENERGY: 1135 320.2467 661.6964 619.6782 5.1674 -9609.9324 279.8540 1.4475 0.0000 0.0000 -7721.8423 0.0000 -977.7359 -1050.5381 49881.6000 -977.7359 -1050.5381 BRACKET: 7.40742e-06 0.000925805 9.08383 9.27417 180.555 ENERGY: 1136 320.2468 661.6963 619.6782 5.1674 -9609.9324 279.8540 1.4475 0.0000 0.0000 -7721.8423 0.0000 -977.7348 -1050.5374 49881.6000 -977.7348 -1050.5374 BRACKET: 7.40002e-06 0.000925805 9.25513 9.27417 180.555 ENERGY: 1137 320.2468 661.6963 619.6782 5.1674 -9609.9324 279.8540 1.4475 0.0000 0.0000 -7721.8423 0.0000 -977.7347 -1050.5373 49881.6000 -977.7347 -1050.5373 BRACKET: 8.22133e-10 1.34223e-06 9.25513 9.27225 9.27417 ENERGY: 1138 320.2468 661.6963 619.6782 5.1674 -9609.9324 279.8540 1.4475 0.0000 0.0000 -7721.8423 0.0000 -977.7347 -1050.5373 49881.6000 -977.7347 -1050.5373 BRACKET: 7.39919e-10 1.66635e-06 9.25513 9.27057 9.27225 ENERGY: 1139 320.2468 661.6963 619.6782 5.1674 -9609.9324 279.8540 1.4475 0.0000 0.0000 -7721.8423 0.0000 -977.7347 -1050.5373 49881.6000 -977.7347 -1050.5373 BRACKET: 1.40585e-10 3.2412e-07 9.26901 9.27057 9.27225 NEW SEARCH DIRECTION INITIAL STEP: 0.002048 GRADIENT TOLERANCE: 3.23394 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1140 316.2385 660.3618 617.9386 5.1194 -9613.9400 278.4489 1.4963 0.0000 0.0000 -7734.3364 0.0000 -1142.8835 -1142.1658 49881.6000 -1142.8835 -1142.1658 ENERGY: 1141 317.7584 660.5291 616.3521 5.2579 -9617.9677 277.4504 1.5470 0.0000 0.0000 -7739.0729 0.0000 -1329.6140 -1241.9964 49881.6000 -1329.6140 -1241.9964 ENERGY: 1142 337.4761 665.3830 613.6399 6.0932 -9626.0854 276.6822 1.6538 0.0000 0.0000 -7725.1571 0.0000 -1767.8179 -1466.2098 49881.6000 -1767.8179 -1466.2098 BRACKET: 0.00151841 13.9158 -17033.8 -1679.59 29223.5 ENERGY: 1143 318.7277 660.7431 616.0532 5.3079 -9618.7765 277.2996 1.5573 0.0000 0.0000 -7739.0877 0.0000 -1369.5576 -1262.9537 49881.6000 -1369.5576 -1262.9537 BRACKET: 0.00101228 13.9306 -1679.59 1398.16 29223.5 ENERGY: 1144 318.2615 660.6388 616.1877 5.2843 -9618.4107 277.3658 1.5526 0.0000 0.0000 -7739.1199 0.0000 -1351.3757 -1253.4314 49881.6000 -1351.3757 -1253.4314 BRACKET: 0.000101228 0.0470358 -1679.59 4.87771 1398.16 ENERGY: 1145 318.2082 660.6270 616.2041 5.2816 -9618.3668 277.3741 1.5521 0.0000 0.0000 -7739.1198 0.0000 -1349.1920 -1252.2875 49881.6000 -1349.1920 -1252.2875 BRACKET: 5.13563e-05 0.0322116 -163.597 4.87771 1398.16 ENERGY: 1146 318.2550 660.6374 616.1897 5.2840 -9618.4054 277.3668 1.5526 0.0000 0.0000 -7739.1199 0.0000 -1351.1126 -1253.2934 49881.6000 -1351.1126 -1253.2934 BRACKET: 4.64813e-05 0.0322116 -15.3792 4.87771 1398.16 ENERGY: 1147 318.2590 660.6383 616.1884 5.2842 -9618.4087 277.3662 1.5526 0.0000 0.0000 -7739.1199 0.0000 -1351.2758 -1253.3790 49881.6000 -1351.2758 -1253.3790 BRACKET: 4.6068e-05 0.0322116 -2.81159 4.87771 1398.16 NEW SEARCH DIRECTION INITIAL STEP: 0.002048 GRADIENT TOLERANCE: 2.84597 ENERGY: 1148 316.7963 656.5120 614.2818 5.2759 -9620.2253 275.5034 1.5906 0.0000 0.0000 -7750.2653 0.0000 -1280.1237 -1171.0058 49881.6000 -1280.1237 -1171.0058 ENERGY: 1149 320.8757 653.9567 612.4988 5.4052 -9622.0765 274.0331 1.6301 0.0000 0.0000 -7753.6770 0.0000 -1228.9188 -1096.1942 49881.6000 -1228.9188 -1096.1942 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1150 345.6280 653.5665 609.3070 6.0599 -9625.8807 272.2665 1.7135 0.0000 0.0000 -7737.3392 0.0000 -1186.3602 -969.2508 49881.6000 -1186.3602 -969.2508 BRACKET: 0.00158303 16.3378 -13789.6 854.154 30102 ENERGY: 1151 320.2187 654.1415 612.6715 5.3862 -9621.8896 274.1625 1.6260 0.0000 0.0000 -7753.6833 0.0000 -1233.1398 -1103.3331 49881.6000 -1233.1398 -1103.3331 BRACKET: 0.000527678 3.41798 -13789.6 -609.31 854.154 ENERGY: 1152 320.4866 654.0624 612.5991 5.3940 -9621.9675 274.1079 1.6277 0.0000 0.0000 -7753.6899 0.0000 -1231.3498 -1100.3385 49881.6000 -1231.3498 -1100.3385 BRACKET: 5.27678e-05 0.0129231 -609.31 2.41239 854.154 NEW SEARCH DIRECTION INITIAL STEP: 0.002048 GRADIENT TOLERANCE: 2.27625 ENERGY: 1153 315.6441 652.8673 611.0292 5.3955 -9623.6733 273.7630 1.6605 0.0000 0.0000 -7763.3137 0.0000 -1272.9173 -1189.3627 49881.6000 -1272.9173 -1189.3627 ENERGY: 1154 315.3625 652.9818 609.5731 5.5386 -9625.3955 273.6897 1.6943 0.0000 0.0000 -7766.5555 0.0000 -1330.6878 -1284.6743 49881.6000 -1330.6878 -1284.6743 ENERGY: 1155 328.5299 657.1296 607.0046 6.2586 -9628.8898 274.3684 1.7651 0.0000 0.0000 -7753.8336 0.0000 -1494.8164 -1494.1350 49881.6000 -1494.8164 -1494.1350 BRACKET: 0.00168837 12.7219 -11434.2 -82.8628 22711.3 ENERGY: 1156 315.8544 653.1616 609.2956 5.5844 -9625.7413 273.7078 1.7012 0.0000 0.0000 -7766.4362 0.0000 -1344.1801 -1304.4853 49881.6000 -1344.1801 -1304.4853 BRACKET: 0.000675349 3.24179 -11434.2 -82.8628 2190.66 ENERGY: 1157 315.4034 652.9974 609.5452 5.5429 -9625.4301 273.6910 1.6950 0.0000 0.0000 -7766.5551 0.0000 -1332.0084 -1286.6446 49881.6000 -1332.0084 -1286.6446 BRACKET: 0.000574046 3.24179 -11434.2 -82.8628 144.434 ENERGY: 1158 315.3771 652.9874 609.5630 5.5401 -9625.4080 273.6901 1.6946 0.0000 0.0000 -7766.5557 0.0000 -1331.1645 -1285.3862 49881.6000 -1331.1645 -1285.3862 BRACKET: 1.12558e-05 0.000524409 -82.8628 -0.688376 144.434 NEW SEARCH DIRECTION INITIAL STEP: 0.002048 GRADIENT TOLERANCE: 2.2196 ENERGY: 1159 314.2326 650.6221 608.0702 5.6595 -9627.2578 271.1779 1.7181 0.0000 0.0000 -7775.7774 0.0000 -1278.2339 -1235.9289 49881.6000 -1278.2339 -1235.9289 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1160 316.7705 649.5981 606.6965 5.9587 -9629.1289 268.9518 1.7423 0.0000 0.0000 -7779.4110 0.0000 -1240.1862 -1192.0682 49881.6000 -1240.1862 -1192.0682 ENERGY: 1161 332.8524 651.5700 604.3109 7.1017 -9632.9345 265.3557 1.7931 0.0000 0.0000 -7769.9507 0.0000 -1208.7349 -1121.1080 49881.6000 -1208.7349 -1121.1080 BRACKET: 0.00162465 9.46029 -11866.3 -1557.38 19019.2 ENERGY: 1162 317.7190 649.5542 606.4362 6.0402 -9629.5061 268.5408 1.7473 0.0000 0.0000 -7779.4685 0.0000 -1234.3670 -1183.9718 49881.6000 -1234.3670 -1183.9718 BRACKET: 0.0010831 9.5178 -1557.38 502.355 19019.2 ENERGY: 1163 317.4749 649.5600 606.4990 6.0197 -9629.4142 268.6396 1.7461 0.0000 0.0000 -7779.4749 0.0000 -1235.7251 -1185.9179 49881.6000 -1235.7251 -1185.9179 BRACKET: 0.00010831 0.0638938 -1557.38 1.7515 502.355 NEW SEARCH DIRECTION INITIAL STEP: 0.002048 GRADIENT TOLERANCE: 2.23117 ENERGY: 1164 313.7826 649.7701 604.8723 6.0443 -9631.4738 266.4107 1.7812 0.0000 0.0000 -7788.8125 0.0000 -1213.3296 -1176.0688 49881.6000 -1213.3296 -1176.0688 ENERGY: 1165 313.1300 651.1087 603.3528 6.1512 -9633.5467 264.4330 1.8175 0.0000 0.0000 -7793.5535 0.0000 -1205.1057 -1170.9613 49881.6000 -1205.1057 -1170.9613 ENERGY: 1166 320.9794 657.1727 600.6354 6.6079 -9637.7300 261.2316 1.8937 0.0000 0.0000 -7789.2093 0.0000 -1231.1656 -1174.9369 49881.6000 -1231.1656 -1174.9369 BRACKET: 0.00156423 4.74107 -13503 -4682.02 13020.5 ENERGY: 1167 314.0172 652.2737 602.5921 6.2407 -9634.6483 263.4880 1.8372 0.0000 0.0000 -7794.1994 0.0000 -1206.4820 -1170.1690 49881.6000 -1206.4820 -1170.1690 BRACKET: 0.00104282 4.99011 -4682.02 -7.19813 13020.5 ENERGY: 1168 314.4156 652.6536 602.3860 6.2696 -9634.9556 263.2379 1.8428 0.0000 0.0000 -7794.1502 0.0000 -1207.5741 -1170.1888 49881.6000 -1207.5741 -1170.1888 BRACKET: 0.000352605 0.645865 -4682.02 -7.19813 1293.19 ENERGY: 1169 314.0541 652.3106 602.5714 6.2435 -9634.6791 263.4628 1.8378 0.0000 0.0000 -7794.1991 0.0000 -1206.5781 -1170.1671 49881.6000 -1206.5781 -1170.1671 BRACKET: 0.000283583 0.645865 -4682.02 -7.19813 122.821 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1170 314.0209 652.2773 602.5900 6.2410 -9634.6514 263.4855 1.8373 0.0000 0.0000 -7794.1994 0.0000 -1206.4914 -1170.1687 49881.6000 -1206.4914 -1170.1687 BRACKET: 7.66907e-06 0.000358247 -7.19813 5.80357 122.821 ENERGY: 1171 314.0194 652.2759 602.5908 6.2409 -9634.6502 263.4865 1.8372 0.0000 0.0000 -7794.1994 0.0000 -1206.4877 -1170.1688 49881.6000 -1206.4877 -1170.1688 BRACKET: 7.2012e-06 0.000358247 0.733785 5.80357 122.821 NEW SEARCH DIRECTION INITIAL STEP: 0.002048 GRADIENT TOLERANCE: 2.34897 ENERGY: 1172 311.2249 650.7393 601.1440 6.1507 -9635.5457 261.1455 1.8766 0.0000 0.0000 -7803.2646 0.0000 -1217.4187 -1200.6808 49881.6000 -1217.4187 -1200.6808 ENERGY: 1173 311.7387 650.5109 599.7968 6.1470 -9636.4627 259.0690 1.9175 0.0000 0.0000 -7807.2829 0.0000 -1243.4112 -1236.5233 49881.6000 -1243.4112 -1236.5233 ENERGY: 1174 322.6724 654.0100 597.4029 6.3989 -9638.3641 255.7122 2.0034 0.0000 0.0000 -7800.1641 0.0000 -1340.5843 -1324.1961 49881.6000 -1340.5843 -1324.1961 BRACKET: 0.00148015 7.11874 -13262.8 -3032.09 17468.9 ENERGY: 1175 312.5243 650.6953 599.4172 6.1624 -9636.7379 258.5053 1.9298 0.0000 0.0000 -7807.5035 0.0000 -1253.9865 -1248.1478 49881.6000 -1253.9865 -1248.1478 BRACKET: 0.000986767 7.33935 -3032.09 -2.84241 17468.9 ENERGY: 1176 313.1078 650.8538 599.2027 6.1748 -9636.8982 258.1913 1.9370 0.0000 0.0000 -7807.4308 0.0000 -1260.6847 -1255.0633 49881.6000 -1260.6847 -1255.0633 BRACKET: 0.000230079 0.220612 -3032.09 -2.84241 1742.1 ENERGY: 1177 312.5783 650.7094 599.3957 6.1636 -9636.7539 258.4736 1.9305 0.0000 0.0000 -7807.5028 0.0000 -1254.6368 -1248.8324 49881.6000 -1254.6368 -1248.8324 BRACKET: 0.00015441 0.220612 -3032.09 -2.84241 171.627 ENERGY: 1178 312.5296 650.6967 599.4151 6.1625 -9636.7395 258.5022 1.9299 0.0000 0.0000 -7807.5035 0.0000 -1254.0515 -1248.2162 49881.6000 -1254.0515 -1248.2162 BRACKET: 8.40764e-06 0.000670009 -2.84241 14.6057 171.627 ENERGY: 1179 312.5285 650.6964 599.4155 6.1625 -9636.7392 258.5028 1.9299 0.0000 0.0000 -7807.5035 0.0000 -1254.0380 -1248.2020 49881.6000 -1254.0380 -1248.2020 BRACKET: 8.40764e-07 1.90381e-05 -2.84241 10.9633 14.6057 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1180 312.5279 650.6963 599.4158 6.1625 -9636.7390 258.5032 1.9299 0.0000 0.0000 -7807.5035 0.0000 -1254.0309 -1248.1945 49881.6000 -1254.0309 -1248.1945 BRACKET: 6.65243e-07 1.90726e-05 -2.84241 9.05149 10.9633 ENERGY: 1181 312.5275 650.6961 599.4159 6.1625 -9636.7389 258.5034 1.9299 0.0000 0.0000 -7807.5035 0.0000 -1254.0261 -1248.1895 49881.6000 -1254.0261 -1248.1895 BRACKET: 5.73114e-07 2.11574e-05 -2.84241 7.77994 9.05149 ENERGY: 1182 312.5272 650.6961 599.4161 6.1625 -9636.7388 258.5036 1.9299 0.0000 0.0000 -7807.5035 0.0000 -1254.0222 -1248.1853 49881.6000 -1254.0222 -1248.1853 BRACKET: 1.12458e-07 2.15106e-06 6.71781 7.77994 9.05149 ENERGY: 1183 312.5275 650.6961 599.4159 6.1625 -9636.7389 258.5034 1.9299 0.0000 0.0000 -7807.5035 0.0000 -1254.0257 -1248.1891 49881.6000 -1254.0257 -1248.1891 BRACKET: 6.63928e-08 3.25909e-06 7.67371 7.77994 9.05149 ENERGY: 1184 312.5275 650.6961 599.4159 6.1625 -9636.7389 258.5034 1.9299 0.0000 0.0000 -7807.5035 0.0000 -1254.0261 -1248.1895 49881.6000 -1254.0261 -1248.1895 BRACKET: 5.11839e-09 3.56001e-06 7.67371 7.76935 7.77994 NEW SEARCH DIRECTION INITIAL STEP: 0.002048 GRADIENT TOLERANCE: 2.2829 ENERGY: 1185 309.9797 647.3154 598.2618 6.0676 -9637.0515 257.3116 1.9729 0.0000 0.0000 -7816.1425 0.0000 -1223.1043 -1257.3411 49881.6000 -1223.1043 -1257.3411 ENERGY: 1186 310.6619 645.2622 597.2105 6.0778 -9637.3797 256.3470 2.0172 0.0000 0.0000 -7819.8030 0.0000 -1206.9755 -1271.9359 49881.6000 -1206.9755 -1271.9359 ENERGY: 1187 321.6919 645.1367 595.4160 6.4101 -9638.0923 255.1049 2.1096 0.0000 0.0000 -7812.2232 0.0000 -1219.1657 -1317.5159 49881.6000 -1219.1657 -1317.5159 BRACKET: 0.00146255 7.57983 -12610.7 -2409.88 17966.8 ENERGY: 1188 311.2952 644.9705 596.9767 6.0955 -9637.4597 256.1522 2.0279 0.0000 0.0000 -7819.9418 0.0000 -1205.3241 -1276.1861 49881.6000 -1205.3241 -1276.1861 BRACKET: 0.000975034 7.71859 -2409.88 2.21649 17966.8 NEW SEARCH DIRECTION INITIAL STEP: 0.002048 GRADIENT TOLERANCE: 2.13772 ENERGY: 1189 310.0446 643.8217 595.6827 6.1611 -9640.0074 254.0027 2.0704 0.0000 0.0000 -7828.2243 0.0000 -1273.5998 -1264.5258 49881.6000 -1273.5998 -1264.5258 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1190 311.5549 643.8563 594.4805 6.3237 -9642.5696 252.0658 2.1140 0.0000 0.0000 -7832.1745 0.0000 -1355.3107 -1257.6364 49881.6000 -1355.3107 -1257.6364 ENERGY: 1191 322.8763 647.4865 592.3545 6.9477 -9647.7292 248.8324 2.2046 0.0000 0.0000 -7827.0274 0.0000 -1558.9518 -1258.0594 49881.6000 -1558.9518 -1258.0594 BRACKET: 0.00146564 5.14708 -12517.3 -3639.59 14191.1 ENERGY: 1192 312.9674 644.2115 594.0159 6.4185 -9643.6202 251.3357 2.1322 0.0000 0.0000 -7832.5390 0.0000 -1392.5587 -1256.1875 49881.6000 -1392.5587 -1256.1875 BRACKET: 0.000977091 5.51161 -3639.59 -5.70303 14191.1 ENERGY: 1193 313.6425 644.4035 593.8392 6.4599 -9644.0288 251.0609 2.1393 0.0000 0.0000 -7832.4834 0.0000 -1407.6606 -1255.8257 49881.6000 -1407.6606 -1255.8257 BRACKET: 0.000277369 0.364532 -3639.59 -5.70303 1410.72 ENERGY: 1194 313.0317 644.2294 593.9982 6.4225 -9643.6612 251.3079 2.1329 0.0000 0.0000 -7832.5386 0.0000 -1394.0557 -1256.1478 49881.6000 -1394.0557 -1256.1478 BRACKET: 0.000207397 0.364532 -3639.59 -5.70303 135.911 ENERGY: 1195 312.9738 644.2133 594.0142 6.4189 -9643.6243 251.3329 2.1322 0.0000 0.0000 -7832.5390 0.0000 -1392.7081 -1256.1834 49881.6000 -1392.7081 -1256.1834 BRACKET: 0.000200399 0.364532 -3639.59 -5.70303 8.45794 ENERGY: 1196 312.9694 644.2121 594.0154 6.4186 -9643.6215 251.3348 2.1322 0.0000 0.0000 -7832.5390 0.0000 -1392.6065 -1256.1862 49881.6000 -1392.6065 -1256.1862 BRACKET: 7.77469e-07 2.74285e-06 -5.70303 -1.17228 8.45794 NEW SEARCH DIRECTION INITIAL STEP: 0.002048 GRADIENT TOLERANCE: 2.16649 ENERGY: 1197 311.7403 640.9456 592.6991 6.4841 -9645.2565 250.6030 2.1737 0.0000 0.0000 -7840.6107 0.0000 -1402.7231 -1279.6234 49881.6000 -1402.7231 -1279.6234 ENERGY: 1198 313.3919 638.7597 591.4623 6.6006 -9646.9113 250.0409 2.2165 0.0000 0.0000 -7844.4394 0.0000 -1426.4978 -1308.2357 49881.6000 -1426.4978 -1308.2357 ENERGY: 1199 325.3455 637.6353 589.2283 6.9802 -9650.2744 249.4321 2.3061 0.0000 0.0000 -7839.3469 0.0000 -1514.9328 -1380.8859 49881.6000 -1514.9328 -1380.8859 BRACKET: 0.0014119 5.09253 -12647.1 -3624.9 14454.3 TIMING: 1200 CPU: 233.741, 0.171994/step Wall: 233.741, 0.171994/step, 0.0382209 hours remaining, 11104 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1200 314.8645 638.1867 590.9885 6.6613 -9647.5781 249.8635 2.2341 0.0000 0.0000 -7844.7796 0.0000 -1439.8468 -1321.1398 49881.6000 -1439.8468 -1321.1398 BRACKET: 0.000941265 5.43271 -3624.9 -2.76802 14454.3 WRITING COORDINATES TO DCD FILE AT STEP 1200 ENERGY: 1201 315.5807 638.0069 590.8032 6.6877 -9647.8461 249.8005 2.2411 0.0000 0.0000 -7844.7260 0.0000 -1445.7919 -1326.5272 49881.6000 -1445.7919 -1326.5272 BRACKET: 0.000264061 0.340183 -3624.9 -2.76802 1441.22 ENERGY: 1202 314.9328 638.1675 590.9699 6.6639 -9647.6050 249.8570 2.2348 0.0000 0.0000 -7844.7792 0.0000 -1440.4262 -1321.6733 49881.6000 -1440.4262 -1321.6733 BRACKET: 0.000196341 0.340183 -3624.9 -2.76802 141.616 ENERGY: 1203 314.8713 638.1848 590.9866 6.6615 -9647.5809 249.8628 2.2342 0.0000 0.0000 -7844.7796 0.0000 -1439.9050 -1321.1936 49881.6000 -1439.9050 -1321.1936 BRACKET: 7.52448e-06 0.000460341 -2.76802 11.6712 141.616 ENERGY: 1204 314.8707 638.1850 590.9868 6.6615 -9647.5806 249.8629 2.2341 0.0000 0.0000 -7844.7796 0.0000 -1439.8992 -1321.1882 49881.6000 -1439.8992 -1321.1882 BRACKET: 7.52448e-07 5.18883e-05 -2.76802 10.2274 11.6712 ENERGY: 1205 314.8700 638.1851 590.9870 6.6615 -9647.5803 249.8629 2.2341 0.0000 0.0000 -7844.7796 0.0000 -1439.8940 -1321.1835 49881.6000 -1439.8940 -1321.1835 BRACKET: 1.42965e-07 1.94985e-06 8.92793 10.2274 11.6712 ENERGY: 1206 314.8706 638.1850 590.9868 6.6615 -9647.5806 249.8629 2.2341 0.0000 0.0000 -7844.7796 0.0000 -1439.8985 -1321.1876 49881.6000 -1439.8985 -1321.1876 BRACKET: 6.77204e-08 2.1964e-06 8.92793 10.0571 10.2274 ENERGY: 1207 314.8705 638.1850 590.9868 6.6615 -9647.5805 249.8629 2.2341 0.0000 0.0000 -7844.7796 0.0000 -1439.8980 -1321.1872 49881.6000 -1439.8980 -1321.1872 BRACKET: 1.51201e-08 2.68673e-07 9.93719 10.0571 10.2274 ENERGY: 1208 314.8706 638.1850 590.9868 6.6615 -9647.5806 249.8629 2.2341 0.0000 0.0000 -7844.7796 0.0000 -1439.8985 -1321.1876 49881.6000 -1439.8985 -1321.1876 BRACKET: 6.24516e-09 4.95625e-07 9.93719 10.0451 10.0571 ENERGY: 1209 314.8706 638.1850 590.9868 6.6615 -9647.5805 249.8629 2.2341 0.0000 0.0000 -7844.7796 0.0000 -1439.8984 -1321.1875 49881.6000 -1439.8984 -1321.1875 BRACKET: 1.18658e-09 2.42438e-06 10.0344 10.0451 10.0571 NEW SEARCH DIRECTION INITIAL STEP: 0.002048 GRADIENT TOLERANCE: 2.48757 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1210 311.9905 635.6779 589.5978 6.7101 -9649.1855 249.4879 2.2913 0.0000 0.0000 -7853.4301 0.0000 -1462.4537 -1366.9528 49881.6000 -1462.4537 -1366.9528 ENERGY: 1211 311.8906 634.1306 588.2953 6.8445 -9650.8189 249.3009 2.3503 0.0000 0.0000 -7858.0065 0.0000 -1500.0854 -1418.2107 49881.6000 -1500.0854 -1418.2107 ENERGY: 1212 320.0545 633.9151 585.9540 7.3698 -9654.1564 249.5011 2.4733 0.0000 0.0000 -7854.8886 0.0000 -1620.3981 -1537.0032 49881.6000 -1620.3981 -1537.0032 BRACKET: 0.00128891 4.57646 -15393 -5895.57 13174.9 ENERGY: 1213 313.2240 633.6538 587.5329 6.9706 -9651.8400 249.2805 2.3876 0.0000 0.0000 -7858.7905 0.0000 -1530.8892 -1452.6441 49881.6000 -1530.8892 -1452.6441 BRACKET: 0.000859275 3.90193 -5895.57 -5.75649 13174.9 ENERGY: 1214 313.6673 633.5975 587.3674 7.0032 -9652.0689 249.2860 2.3960 0.0000 0.0000 -7858.7514 0.0000 -1538.5454 -1460.6089 49881.6000 -1538.5454 -1460.6089 BRACKET: 0.000325283 0.783967 -5895.57 -5.75649 1309.62 ENERGY: 1215 313.2659 633.6473 587.5163 6.9738 -9651.8628 249.2809 2.3884 0.0000 0.0000 -7858.7901 0.0000 -1531.6413 -1453.4353 49881.6000 -1531.6413 -1453.4353 BRACKET: 0.000271884 0.783967 -5895.57 -5.75649 125.762 ENERGY: 1216 313.2282 633.6531 587.5313 6.9709 -9651.8423 249.2806 2.3877 0.0000 0.0000 -7858.7905 0.0000 -1530.9644 -1452.7233 49881.6000 -1530.9644 -1452.7233 BRACKET: 5.93324e-06 0.00045999 -5.75649 7.39435 125.762 ENERGY: 1217 313.2273 633.6532 587.5316 6.9709 -9651.8418 249.2805 2.3877 0.0000 0.0000 -7858.7905 0.0000 -1530.9489 -1452.7070 49881.6000 -1530.9489 -1452.7070 BRACKET: 5.46171e-06 0.00045999 4.69516 7.39435 125.762 ENERGY: 1218 313.2281 633.6531 587.5313 6.9709 -9651.8422 249.2806 2.3877 0.0000 0.0000 -7858.7905 0.0000 -1530.9625 -1452.7212 49881.6000 -1530.9625 -1452.7212 BRACKET: 5.3553e-06 0.00045999 7.05351 7.39435 125.762 ENERGY: 1219 313.2281 633.6531 587.5313 6.9709 -9651.8422 249.2806 2.3877 0.0000 0.0000 -7858.7905 0.0000 -1530.9636 -1452.7224 49881.6000 -1530.9636 -1452.7224 BRACKET: 5.34643e-06 0.00045999 7.25015 7.39435 125.762 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1220 313.2282 633.6531 587.5313 6.9709 -9651.8423 249.2806 2.3877 0.0000 0.0000 -7858.7905 0.0000 -1530.9643 -1452.7232 49881.6000 -1530.9643 -1452.7232 BRACKET: 5.34057e-06 0.00045999 7.37992 7.39435 125.762 ENERGY: 1221 313.2282 633.6531 587.5313 6.9709 -9651.8423 249.2806 2.3877 0.0000 0.0000 -7858.7905 0.0000 -1530.9644 -1452.7233 49881.6000 -1530.9644 -1452.7233 BRACKET: 6.50649e-10 2.39203e-06 7.37992 7.39289 7.39435 ENERGY: 1222 313.2282 633.6531 587.5313 6.9709 -9651.8423 249.2806 2.3877 0.0000 0.0000 -7858.7905 0.0000 -1530.9644 -1452.7233 49881.6000 -1530.9644 -1452.7233 BRACKET: 1.23623e-10 4.87328e-07 7.3916 7.39289 7.39435 NEW SEARCH DIRECTION INITIAL STEP: 0.002048 GRADIENT TOLERANCE: 2.39321 ENERGY: 1223 311.1610 631.4514 586.1786 7.0098 -9654.0636 248.6255 2.4530 0.0000 0.0000 -7867.1842 0.0000 -1512.9588 -1429.2704 49881.6000 -1512.9588 -1429.2704 ENERGY: 1224 311.7470 630.1413 584.9079 7.1158 -9656.3077 248.1500 2.5198 0.0000 0.0000 -7871.7261 0.0000 -1509.4843 -1410.9077 49881.6000 -1509.4843 -1410.9077 ENERGY: 1225 320.8896 630.2024 582.6166 7.5321 -9660.8658 247.7465 2.6578 0.0000 0.0000 -7869.2208 0.0000 -1546.1004 -1389.3943 49881.6000 -1546.1004 -1389.3943 BRACKET: 0.00129325 4.54183 -15006 -6065.12 11890.8 ENERGY: 1226 313.6474 629.7615 584.0957 7.2259 -9657.8378 247.9313 2.5658 0.0000 0.0000 -7872.6103 0.0000 -1515.3618 -1401.3670 49881.6000 -1515.3618 -1401.3670 BRACKET: 0.000862169 3.38959 -6065.12 -8.17438 11890.8 ENERGY: 1227 314.1617 629.7349 583.9412 7.2511 -9658.1391 247.8983 2.5749 0.0000 0.0000 -7872.5771 0.0000 -1517.2937 -1399.7740 49881.6000 -1517.2937 -1399.7740 BRACKET: 0.000348522 0.884268 -6065.12 -8.17438 1179.28 ENERGY: 1228 313.6967 629.7581 584.0802 7.2283 -9657.8681 247.9278 2.5667 0.0000 0.0000 -7872.6103 0.0000 -1515.5455 -1401.2056 49881.6000 -1515.5455 -1401.2056 BRACKET: 0.000297157 0.884268 -6065.12 -8.17438 110.555 ENERGY: 1229 313.6562 629.7608 584.0929 7.2263 -9657.8435 247.9307 2.5659 0.0000 0.0000 -7872.6106 0.0000 -1515.3965 -1401.3397 49881.6000 -1515.3965 -1401.3397 BRACKET: 5.7072e-06 0.000304066 -8.17438 13.1722 110.555 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1230 313.6553 629.7609 584.0932 7.2263 -9657.8429 247.9307 2.5659 0.0000 0.0000 -7872.6106 0.0000 -1515.3932 -1401.3427 49881.6000 -1515.3932 -1401.3427 BRACKET: 4.78393e-06 0.000304066 11.0382 13.1722 110.555 ENERGY: 1231 313.6560 629.7609 584.0930 7.2263 -9657.8433 247.9307 2.5659 0.0000 0.0000 -7872.6106 0.0000 -1515.3955 -1401.3406 49881.6000 -1515.3955 -1401.3406 BRACKET: 4.7108e-06 0.000304066 12.5594 13.1722 110.555 ENERGY: 1232 313.6562 629.7608 584.0929 7.2263 -9657.8434 247.9307 2.5659 0.0000 0.0000 -7872.6106 0.0000 -1515.3964 -1401.3398 49881.6000 -1515.3964 -1401.3398 BRACKET: 4.68429e-06 0.000304066 13.1109 13.1722 110.555 ENERGY: 1233 313.6562 629.7608 584.0929 7.2263 -9657.8435 247.9307 2.5659 0.0000 0.0000 -7872.6106 0.0000 -1515.3964 -1401.3397 49881.6000 -1515.3964 -1401.3397 BRACKET: 4.68164e-06 0.000304066 13.166 13.1722 110.555 ENERGY: 1234 313.6562 629.7608 584.0929 7.2263 -9657.8435 247.9307 2.5659 0.0000 0.0000 -7872.6106 0.0000 -1515.3965 -1401.3397 49881.6000 -1515.3965 -1401.3397 BRACKET: 2.94576e-10 2.74992e-07 13.166 13.1716 13.1722 ENERGY: 1235 313.6562 629.7608 584.0929 7.2263 -9657.8435 247.9307 2.5659 0.0000 0.0000 -7872.6106 0.0000 -1515.3965 -1401.3397 49881.6000 -1515.3965 -1401.3397 BRACKET: 5.59694e-11 1.10331e-07 13.171 13.1716 13.1722 NEW SEARCH DIRECTION INITIAL STEP: 0.002048 GRADIENT TOLERANCE: 2.19034 ENERGY: 1236 310.5453 627.9383 582.8724 6.8641 -9659.4181 248.2751 2.6313 0.0000 0.0000 -7880.2916 0.0000 -1471.8473 -1392.4778 49881.6000 -1471.8473 -1392.4778 ENERGY: 1237 310.1260 627.0509 581.7232 6.5454 -9661.0224 248.7880 2.6982 0.0000 0.0000 -7884.0907 0.0000 -1441.6402 -1388.5373 49881.6000 -1441.6402 -1388.5373 ENERGY: 1238 317.3596 628.0747 579.6422 6.0374 -9664.3196 250.3296 2.8363 0.0000 0.0000 -7880.0398 0.0000 -1421.2017 -1395.3553 49881.6000 -1421.2017 -1395.3553 BRACKET: 0.00131799 4.05087 -13067 -4232.56 13454 ENERGY: 1239 310.8774 626.9565 581.1987 6.4082 -9661.8021 249.0938 2.7307 0.0000 0.0000 -7884.5368 0.0000 -1431.9135 -1388.4032 49881.6000 -1431.9135 -1388.4032 BRACKET: 0.000878661 4.49701 -4232.56 -2.9306 13454 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1240 311.2453 626.9713 581.0354 6.3667 -9662.0506 249.1992 2.7411 0.0000 0.0000 -7884.4916 0.0000 -1429.4539 -1388.5883 49881.6000 -1429.4539 -1388.5883 BRACKET: 0.00027712 0.44614 -4232.56 -2.9306 1341.71 ENERGY: 1241 310.9113 626.9570 581.1823 6.4040 -9661.8264 249.1042 2.7318 0.0000 0.0000 -7884.5358 0.0000 -1431.6487 -1388.4116 49881.6000 -1431.6487 -1388.4116 BRACKET: 0.000216966 0.44614 -4232.56 -2.9306 131.526 ENERGY: 1242 310.8807 626.9566 581.1970 6.4078 -9661.8046 249.0948 2.7308 0.0000 0.0000 -7884.5368 0.0000 -1431.8874 -1388.4045 49881.6000 -1431.8874 -1388.4045 BRACKET: 0.000210951 0.44614 -4232.56 -2.9306 10.5151 ENERGY: 1243 310.8781 626.9565 581.1983 6.4081 -9661.8026 249.0940 2.7307 0.0000 0.0000 -7884.5368 0.0000 -1431.9078 -1388.4035 49881.6000 -1431.9078 -1388.4035 BRACKET: 0.000210429 0.44614 -4232.56 -2.9306 0.0231678 NEW SEARCH DIRECTION INITIAL STEP: 0.002048 GRADIENT TOLERANCE: 2.25196 ENERGY: 1244 308.2256 625.4472 579.9519 6.0247 -9663.9081 249.1890 2.7957 0.0000 0.0000 -7892.2739 0.0000 -1427.9347 -1394.0301 49881.6000 -1427.9347 -1394.0301 ENERGY: 1245 307.8983 624.9019 578.7831 5.6941 -9666.0353 249.4394 2.8622 0.0000 0.0000 -7896.4563 0.0000 -1437.2250 -1404.3086 49881.6000 -1437.2250 -1404.3086 ENERGY: 1246 314.2300 626.7144 576.6808 5.1923 -9670.3580 250.4188 2.9995 0.0000 0.0000 -7894.1223 0.0000 -1495.5658 -1438.7627 49881.6000 -1495.5658 -1438.7627 BRACKET: 0.00126731 4.18238 -14114 -5690.56 11235.5 ENERGY: 1247 308.9884 625.0790 578.0403 5.5015 -9667.4799 249.6970 2.9077 0.0000 0.0000 -7897.2659 0.0000 -1450.9442 -1413.8406 49881.6000 -1450.9442 -1413.8406 BRACKET: 0.000844877 3.14362 -5690.56 -6.79709 11235.5 ENERGY: 1248 309.3278 625.1657 577.8981 5.4663 -9667.7654 249.7563 2.9168 0.0000 0.0000 -7897.2343 0.0000 -1454.3524 -1415.9629 49881.6000 -1454.3524 -1415.9629 BRACKET: 0.00034043 0.809565 -5690.56 -6.79709 1114.92 ENERGY: 1249 309.0205 625.0869 578.0261 5.4979 -9667.5083 249.7028 2.9087 0.0000 0.0000 -7897.2654 0.0000 -1451.2732 -1414.0478 49881.6000 -1451.2732 -1414.0478 BRACKET: 0.000289985 0.809565 -5690.56 -6.79709 105.345 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1250 308.9916 625.0798 578.0389 5.5011 -9667.4827 249.6976 2.9078 0.0000 0.0000 -7897.2659 0.0000 -1450.9771 -1413.8615 49881.6000 -1450.9771 -1413.8615 BRACKET: 5.60496e-06 0.000456021 -6.79709 4.41748 105.345 ENERGY: 1251 308.9904 625.0795 578.0395 5.5012 -9667.4817 249.6974 2.9078 0.0000 0.0000 -7897.2659 0.0000 -1450.9646 -1413.8536 49881.6000 -1450.9646 -1413.8536 BRACKET: 5.2573e-06 0.000456021 0.159076 4.41748 105.345 NEW SEARCH DIRECTION INITIAL STEP: 0.002048 GRADIENT TOLERANCE: 2.01059 ENERGY: 1252 307.3551 622.3538 576.8309 5.3244 -9669.1338 249.9088 2.9650 0.0000 0.0000 -7904.3958 0.0000 -1416.4587 -1416.5917 49881.6000 -1416.4587 -1416.5917 ENERGY: 1253 307.7461 620.6759 575.6933 5.1983 -9670.8138 250.2672 3.0234 0.0000 0.0000 -7908.2098 0.0000 -1393.6721 -1423.2777 49881.6000 -1393.6721 -1423.2777 ENERGY: 1254 314.6015 620.4458 573.6336 5.0973 -9674.2505 251.4348 3.1433 0.0000 0.0000 -7905.8942 0.0000 -1383.1312 -1448.3495 49881.6000 -1383.1312 -1448.3495 BRACKET: 0.00131184 3.81397 -12511.7 -4927.3 10232.5 ENERGY: 1255 309.0872 620.1447 574.9917 5.1434 -9671.9227 250.5803 3.0619 0.0000 0.0000 -7908.9135 0.0000 -1385.1458 -1429.7498 49881.6000 -1385.1458 -1429.7498 BRACKET: 0.000874557 3.01933 -4927.3 3.28592 10232.5 ENERGY: 1256 308.9146 620.1780 575.0605 5.1479 -9671.8116 250.5461 3.0580 0.0000 0.0000 -7908.9065 0.0000 -1385.7784 -1429.0307 49881.6000 -1385.7784 -1429.0307 BRACKET: 0.000618566 3.01933 -489.713 3.28592 10232.5 ENERGY: 1257 309.0696 620.1479 574.9985 5.1438 -9671.9118 250.5768 3.0615 0.0000 0.0000 -7908.9137 0.0000 -1385.2087 -1429.6789 49881.6000 -1385.2087 -1429.6789 BRACKET: 2.84435e-05 0.00715644 -489.713 -46.0044 3.28592 ENERGY: 1258 309.0742 620.1470 574.9967 5.1437 -9671.9147 250.5777 3.0616 0.0000 0.0000 -7908.9137 0.0000 -1385.1925 -1429.6981 49881.6000 -1385.1925 -1429.6981 BRACKET: 2.84435e-06 0.000145762 -46.0044 -32.9938 3.28592 ENERGY: 1259 309.0763 620.1467 574.9959 5.1436 -9671.9160 250.5782 3.0617 0.0000 0.0000 -7908.9137 0.0000 -1385.1853 -1429.7067 49881.6000 -1385.1853 -1429.7067 BRACKET: 2.0932e-06 0.000155612 -32.9938 -27.1619 3.28592 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1260 309.0776 620.1464 574.9954 5.1436 -9671.9168 250.5784 3.0617 0.0000 0.0000 -7908.9137 0.0000 -1385.1808 -1429.7120 49881.6000 -1385.1808 -1429.7120 BRACKET: 1.75674e-06 0.000162753 -27.1619 -23.589 3.28592 ENERGY: 1261 309.0785 620.1463 574.9950 5.1436 -9671.9174 250.5786 3.0617 0.0000 0.0000 -7908.9137 0.0000 -1385.1775 -1429.7159 49881.6000 -1385.1775 -1429.7159 BRACKET: 1.5506e-06 0.000165902 -23.589 -20.9014 3.28592 ENERGY: 1262 309.0794 620.1461 574.9947 5.1436 -9671.9180 250.5788 3.0617 0.0000 0.0000 -7908.9137 0.0000 -1385.1744 -1429.7194 49881.6000 -1385.1744 -1429.7194 BRACKET: 2.94615e-07 3.14911e-06 -23.589 -20.9014 -18.4826 ENERGY: 1263 309.0789 620.1462 574.9949 5.1436 -9671.9176 250.5787 3.0617 0.0000 0.0000 -7908.9137 0.0000 -1385.1764 -1429.7171 49881.6000 -1385.1764 -1429.7171 BRACKET: 2.05083e-07 5.08644e-06 -23.589 -20.9014 -20.0345 ENERGY: 1264 309.0786 620.1463 574.9950 5.1436 -9671.9175 250.5786 3.0617 0.0000 0.0000 -7908.9137 0.0000 -1385.1774 -1429.7160 49881.6000 -1385.1774 -1429.7160 BRACKET: 1.60063e-07 3.14911e-06 -23.589 -20.9014 -20.8147 NEW SEARCH DIRECTION INITIAL STEP: 0.002048 GRADIENT TOLERANCE: 2.02864 ENERGY: 1265 307.7504 618.2030 573.7299 5.2342 -9674.2676 250.3893 3.1237 0.0000 0.0000 -7915.8372 0.0000 -1389.6127 -1392.7140 49881.6000 -1389.6127 -1392.7140 ENERGY: 1266 308.3634 617.4612 572.5310 5.3536 -9676.6445 250.3515 3.1866 0.0000 0.0000 -7919.3972 0.0000 -1405.4880 -1359.5372 49881.6000 -1405.4880 -1359.5372 ENERGY: 1267 315.4123 619.6092 570.3342 5.6797 -9681.4744 250.7427 3.3155 0.0000 0.0000 -7916.3807 0.0000 -1471.4448 -1304.5105 49881.6000 -1471.4448 -1304.5105 BRACKET: 0.00127209 3.56002 -12362.2 -4417.12 11555.9 ENERGY: 1268 309.5382 617.5699 571.8955 5.4322 -9677.9709 250.3969 3.2219 0.0000 0.0000 -7919.9162 0.0000 -1419.1809 -1342.7785 49881.6000 -1419.1809 -1342.7785 BRACKET: 0.000848061 3.53552 -4417.12 -5.20407 11555.9 ENERGY: 1269 309.9429 617.6595 571.7331 5.4542 -9678.3190 250.4166 3.2312 0.0000 0.0000 -7919.8816 0.0000 -1423.3371 -1338.5996 49881.6000 -1423.3371 -1338.5996 BRACKET: 0.000296204 0.519037 -4417.12 -5.20407 1147.94 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1270 309.5768 617.5778 571.8792 5.4343 -9678.0061 250.3987 3.2228 0.0000 0.0000 -7919.9164 0.0000 -1419.5897 -1342.3611 49881.6000 -1419.5897 -1342.3611 BRACKET: 6.13174e-05 0.0347212 -5.20407 110.086 1147.94 ENERGY: 1271 309.5602 617.5744 571.8862 5.4334 -9677.9910 250.3979 3.2224 0.0000 0.0000 -7919.9164 0.0000 -1419.4140 -1342.5395 49881.6000 -1419.4140 -1342.5395 BRACKET: 6.13174e-06 0.000123978 -5.20407 60.7004 110.086 ENERGY: 1272 309.5532 617.5730 571.8892 5.4330 -9677.9847 250.3976 3.2223 0.0000 0.0000 -7919.9164 0.0000 -1419.3409 -1342.6155 49881.6000 -1419.3409 -1342.6155 BRACKET: 3.50502e-06 0.00017019 -5.20407 39.8812 60.7004 ENERGY: 1273 309.5505 617.5724 571.8903 5.4329 -9677.9822 250.3975 3.2222 0.0000 0.0000 -7919.9164 0.0000 -1419.3124 -1342.6452 49881.6000 -1419.3124 -1342.6452 BRACKET: 2.39775e-06 0.000181028 -5.20407 31.7722 39.8812 ENERGY: 1274 309.5489 617.5721 571.8910 5.4328 -9677.9808 250.3974 3.2222 0.0000 0.0000 -7919.9164 0.0000 -1419.2958 -1342.6626 49881.6000 -1419.2958 -1342.6626 BRACKET: 1.96646e-06 0.000187336 -5.20407 27.029 31.7722 ENERGY: 1275 309.5479 617.5719 571.8914 5.4327 -9677.9798 250.3974 3.2221 0.0000 0.0000 -7919.9164 0.0000 -1419.2845 -1342.6744 49881.6000 -1419.2845 -1342.6744 BRACKET: 1.71418e-06 0.000191986 -5.20407 23.806 27.029 ENERGY: 1276 309.5469 617.5717 571.8919 5.4327 -9677.9790 250.3973 3.2221 0.0000 0.0000 -7919.9164 0.0000 -1419.2744 -1342.6850 49881.6000 -1419.2744 -1342.6850 BRACKET: 1.54276e-06 0.000196771 -5.20407 20.9054 23.806 ENERGY: 1277 309.5460 617.5715 571.8922 5.4326 -9677.9782 250.3973 3.2221 0.0000 0.0000 -7919.9164 0.0000 -1419.2652 -1342.6945 49881.6000 -1419.2652 -1342.6945 BRACKET: 1.38849e-06 0.000199014 -5.20407 18.2948 20.9054 NEW SEARCH DIRECTION INITIAL STEP: 0.002048 GRADIENT TOLERANCE: 2.09519 ENERGY: 1278 308.9584 614.7765 570.7318 5.6179 -9681.0484 250.6717 3.2870 0.0000 0.0000 -7927.0051 0.0000 -1473.5575 -1401.7315 49881.6000 -1473.5575 -1401.7315 ENERGY: 1279 310.1422 612.9206 569.6390 5.8449 -9684.1408 251.0999 3.3530 0.0000 0.0000 -7931.1413 0.0000 -1539.1977 -1464.4702 49881.6000 -1539.1977 -1464.4702 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1280 317.8359 612.0183 567.6595 6.4236 -9690.4016 252.4299 3.4883 0.0000 0.0000 -7930.5461 0.0000 -1704.5507 -1601.0562 49881.6000 -1704.5507 -1601.0562 BRACKET: 0.00122584 4.13614 -13734.4 -6509.21 7986.12 ENERGY: 1281 312.7219 612.0519 568.7146 6.0846 -9686.9456 251.6188 3.4133 0.0000 0.0000 -7932.3405 0.0000 -1607.9582 -1524.0857 49881.6000 -1607.9582 -1524.0857 BRACKET: 0.000817224 1.79447 -6509.21 -0.0887789 7986.12 NEW SEARCH DIRECTION INITIAL STEP: 0.002048 GRADIENT TOLERANCE: 1.93019 ENERGY: 1282 311.1710 610.1911 567.5722 6.1445 -9689.1746 251.7416 3.4792 0.0000 0.0000 -7938.8750 0.0000 -1586.5690 -1510.7958 49881.6000 -1586.5690 -1510.7958 ENERGY: 1283 311.5966 609.1818 566.4963 6.2441 -9691.4244 252.0017 3.5461 0.0000 0.0000 -7942.3578 0.0000 -1575.9608 -1501.3176 49881.6000 -1575.9608 -1501.3176 ENERGY: 1284 318.3787 609.7173 564.5469 6.5612 -9695.9933 252.9450 3.6827 0.0000 0.0000 -7940.1615 0.0000 -1587.0780 -1493.7701 49881.6000 -1587.0780 -1493.7701 BRACKET: 0.00125263 3.48287 -11997.3 -4688.32 9962.18 ENERGY: 1285 312.9079 608.9826 565.8424 6.3287 -9692.8756 252.2417 3.5894 0.0000 0.0000 -7942.9830 0.0000 -1574.8106 -1497.2280 49881.6000 -1574.8106 -1497.2280 BRACKET: 0.00083509 2.82148 -4688.32 -1.44692 9962.18 NEW SEARCH DIRECTION INITIAL STEP: 0.002048 GRADIENT TOLERANCE: 1.75802 ENERGY: 1286 311.0968 608.5702 564.8569 6.2819 -9695.6415 252.0550 3.6548 0.0000 0.0000 -7949.1260 0.0000 -1619.5334 -1535.9958 49881.6000 -1619.5334 -1535.9958 ENERGY: 1287 311.1347 608.8337 563.9275 6.2559 -9698.4200 252.0001 3.7211 0.0000 0.0000 -7952.5470 0.0000 -1673.9150 -1578.0660 49881.6000 -1673.9150 -1578.0660 ENERGY: 1288 316.7674 611.3898 562.2398 6.2678 -9704.0108 252.2951 3.8564 0.0000 0.0000 -7951.1946 0.0000 -1811.5607 -1671.9988 49881.6000 -1811.5607 -1671.9988 BRACKET: 0.00127957 3.42108 -11207 -4822.24 7997.63 ENERGY: 1289 312.3838 609.4779 563.2654 6.2503 -9700.5180 252.0471 3.7715 0.0000 0.0000 -7953.3219 0.0000 -1721.1904 -1611.8818 49881.6000 -1721.1904 -1611.8818 BRACKET: 0.000853048 2.12733 -4822.24 -7.25787 7997.63 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1290 312.6923 609.6217 563.1588 6.2505 -9700.8660 252.0623 3.7800 0.0000 0.0000 -7953.3004 0.0000 -1729.5489 -1617.6609 49881.6000 -1729.5489 -1617.6609 BRACKET: 0.000374197 0.774898 -4822.24 -7.25787 791.805 ENERGY: 1291 312.4134 609.4918 563.2547 6.2503 -9700.5530 252.0485 3.7724 0.0000 0.0000 -7953.3219 0.0000 -1722.0213 -1612.4590 49881.6000 -1722.0213 -1612.4590 BRACKET: 0.000326312 0.774898 -4822.24 -7.25787 72.6377 ENERGY: 1292 312.3896 609.4806 563.2633 6.2503 -9700.5250 252.0474 3.7717 0.0000 0.0000 -7953.3221 0.0000 -1721.3545 -1611.9963 49881.6000 -1721.3545 -1611.9963 BRACKET: 5.32057e-06 0.000233325 -7.25787 8.38609 72.6377 ENERGY: 1293 312.3890 609.4804 563.2636 6.2503 -9700.5244 252.0474 3.7717 0.0000 0.0000 -7953.3221 0.0000 -1721.3382 -1611.9850 49881.6000 -1721.3382 -1611.9850 BRACKET: 1.04182e-06 0.000176336 -7.25787 6.82167 8.38609 ENERGY: 1294 312.3885 609.4801 563.2637 6.2503 -9700.5237 252.0473 3.7717 0.0000 0.0000 -7953.3221 0.0000 -1721.3236 -1611.9749 49881.6000 -1721.3236 -1611.9749 BRACKET: 1.97946e-07 3.00083e-06 5.41371 6.82167 8.38609 ENERGY: 1295 312.3889 609.4803 563.2636 6.2503 -9700.5243 252.0474 3.7717 0.0000 0.0000 -7953.3221 0.0000 -1721.3356 -1611.9832 49881.6000 -1721.3356 -1611.9832 BRACKET: 1.2092e-07 3.00083e-06 6.57032 6.82167 8.38609 ENERGY: 1296 312.3890 609.4804 563.2636 6.2503 -9700.5244 252.0474 3.7717 0.0000 0.0000 -7953.3221 0.0000 -1721.3380 -1611.9849 49881.6000 -1721.3380 -1611.9849 BRACKET: 1.05856e-07 3.00083e-06 6.79656 6.82167 8.38609 ENERGY: 1297 312.3890 609.4804 563.2636 6.2503 -9700.5244 252.0474 3.7717 0.0000 0.0000 -7953.3221 0.0000 -1721.3382 -1611.9850 49881.6000 -1721.3382 -1611.9850 BRACKET: 1.0435e-07 3.00083e-06 6.81913 6.82167 8.38609 ENERGY: 1298 312.3890 609.4804 563.2636 6.2503 -9700.5244 252.0474 3.7717 0.0000 0.0000 -7953.3221 0.0000 -1721.3382 -1611.9850 49881.6000 -1721.3382 -1611.9850 BRACKET: 1.04199e-07 3.00083e-06 6.8214 6.82167 8.38609 NEW SEARCH DIRECTION INITIAL STEP: 0.002048 GRADIENT TOLERANCE: 1.87486 ENERGY: 1299 309.8708 608.2013 562.2157 6.0504 -9702.3770 252.6223 3.8395 0.0000 0.0000 -7959.5771 0.0000 -1684.4152 -1601.4032 49881.6000 -1684.4152 -1601.4032 Info: Benchmark time: 8 CPUs 0.171123 s/step 1.98059 days/ns 11104 kB memory TIMING: 1300 CPU: 250.853, 0.171125/step Wall: 250.853, 0.171125/step, 0.0332743 hours remaining, 11104 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1300 309.1065 607.5768 561.2269 5.8828 -9704.2520 253.3275 3.9082 0.0000 0.0000 -7963.2233 0.0000 -1657.6660 -1594.3994 49881.6000 -1657.6660 -1594.3994 WRITING COORDINATES TO DCD FILE AT STEP 1300 ENERGY: 1301 312.8442 608.2876 559.4295 5.6432 -9708.0676 255.1422 4.0487 0.0000 0.0000 -7962.6722 0.0000 -1634.5974 -1591.0105 49881.6000 -1634.5974 -1591.0105 BRACKET: 0.00120986 3.64621 -12280.8 -5806.96 7178.71 ENERGY: 1302 309.9099 607.5721 560.3928 5.7599 -9705.9502 254.0716 3.9706 0.0000 0.0000 -7964.2733 0.0000 -1642.3575 -1591.1621 49881.6000 -1642.3575 -1591.1621 BRACKET: 0.000806576 1.60104 -5806.96 -5.38786 7178.71 ENERGY: 1303 310.1067 607.6078 560.2931 5.7465 -9706.1618 254.1710 3.9783 0.0000 0.0000 -7964.2583 0.0000 -1641.0359 -1590.9650 49881.6000 -1641.0359 -1590.9650 BRACKET: 0.00040541 1.04999 -5806.96 -5.38786 712.07 ENERGY: 1304 309.9286 607.5753 560.3828 5.7586 -9705.9715 254.0814 3.9714 0.0000 0.0000 -7964.2734 0.0000 -1642.2213 -1591.1420 49881.6000 -1642.2213 -1591.1420 BRACKET: 4.45741e-05 0.0150789 -5.38786 66.3471 712.07 ENERGY: 1305 309.9217 607.5741 560.3865 5.7591 -9705.9635 254.0778 3.9711 0.0000 0.0000 -7964.2733 0.0000 -1642.2709 -1591.1486 49881.6000 -1642.2709 -1591.1486 BRACKET: 4.17727e-05 0.0150789 39.6965 66.3471 712.07 ENERGY: 1306 309.9267 607.5749 560.3839 5.7587 -9705.9691 254.0804 3.9713 0.0000 0.0000 -7964.2732 0.0000 -1642.2339 -1591.1426 49881.6000 -1642.2339 -1591.1426 BRACKET: 4.05793e-05 0.0150789 58.9023 66.3471 712.07 ENERGY: 1307 309.9284 607.5753 560.3829 5.7586 -9705.9712 254.0813 3.9714 0.0000 0.0000 -7964.2734 0.0000 -1642.2228 -1591.1422 49881.6000 -1642.2228 -1591.1422 BRACKET: 4.62637e-07 0.000148784 58.9023 65.6025 66.3471 ENERGY: 1308 309.9283 607.5752 560.3830 5.7586 -9705.9710 254.0812 3.9713 0.0000 0.0000 -7964.2734 0.0000 -1642.2241 -1591.1424 49881.6000 -1642.2241 -1591.1424 BRACKET: 4.16374e-07 0.000150778 58.9023 64.9324 65.6025 ENERGY: 1309 309.9281 607.5752 560.3831 5.7586 -9705.9709 254.0811 3.9713 0.0000 0.0000 -7964.2734 0.0000 -1642.2252 -1591.1426 49881.6000 -1642.2252 -1591.1426 BRACKET: 7.9111e-08 1.99415e-06 64.3293 64.9324 65.6025 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1310 309.9282 607.5752 560.3831 5.7586 -9705.9710 254.0812 3.9713 0.0000 0.0000 -7964.2734 0.0000 -1642.2246 -1591.1425 49881.6000 -1642.2246 -1591.1425 BRACKET: 3.74736e-08 3.23986e-07 64.3293 64.6446 64.9324 ENERGY: 1311 309.9282 607.5752 560.3831 5.7586 -9705.9709 254.0812 3.9713 0.0000 0.0000 -7964.2734 0.0000 -1642.2249 -1591.1426 49881.6000 -1642.2249 -1591.1426 BRACKET: 1.95913e-08 4.63636e-07 64.3293 64.519 64.6446 NEW SEARCH DIRECTION INITIAL STEP: 0.002048 GRADIENT TOLERANCE: 1.74574 ENERGY: 1312 308.3693 607.2533 559.3607 5.6944 -9709.0258 254.1807 4.0432 0.0000 0.0000 -7970.1241 0.0000 -1685.0397 -1629.7939 49881.6000 -1685.0397 -1629.7939 ENERGY: 1313 308.6740 607.4787 558.3998 5.6641 -9712.0937 254.4002 4.1161 0.0000 0.0000 -7973.3610 0.0000 -1737.5331 -1671.9900 49881.6000 -1737.5331 -1671.9900 ENERGY: 1314 314.8904 609.5701 556.6648 5.7065 -9718.2645 255.2111 4.2646 0.0000 0.0000 -7971.9569 0.0000 -1871.4503 -1766.8865 49881.6000 -1871.4503 -1766.8865 BRACKET: 0.00122991 3.23683 -11088.1 -4702.67 8133.55 ENERGY: 1315 310.0834 607.9913 557.7347 5.6636 -9714.3484 254.6389 4.1701 0.0000 0.0000 -7974.0665 0.0000 -1782.1286 -1705.1388 49881.6000 -1782.1286 -1705.1388 BRACKET: 0.000819943 2.10956 -4702.67 -9.0061 8133.55 ENERGY: 1316 310.4288 608.1097 557.6231 5.6653 -9714.7391 254.6870 4.1795 0.0000 0.0000 -7974.0457 0.0000 -1790.3643 -1711.0610 49881.6000 -1790.3643 -1711.0610 BRACKET: 0.000352479 0.705543 -4702.67 -9.0061 803.392 ENERGY: 1317 310.1166 608.0027 557.7235 5.6637 -9714.3875 254.6437 4.1710 0.0000 0.0000 -7974.0663 0.0000 -1782.9453 -1705.7286 49881.6000 -1782.9453 -1705.7286 BRACKET: 0.000305733 0.705543 -4702.67 -9.0061 72.2187 ENERGY: 1318 310.0868 607.9925 557.7335 5.6636 -9714.3524 254.6394 4.1702 0.0000 0.0000 -7974.0665 0.0000 -1782.2124 -1705.1991 49881.6000 -1782.2124 -1705.1991 BRACKET: 0.000301075 0.705543 -4702.67 -9.0061 -0.621268 NEW SEARCH DIRECTION INITIAL STEP: 0.002048 GRADIENT TOLERANCE: 1.86131 ENERGY: 1319 309.2729 605.9661 556.7438 5.7068 -9716.6037 254.6608 4.2420 0.0000 0.0000 -7980.0112 0.0000 -1739.3107 -1680.8812 49881.6000 -1739.3107 -1680.8812 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1320 310.2409 604.5534 555.8198 5.7811 -9718.8733 254.8126 4.3148 0.0000 0.0000 -7983.3508 0.0000 -1706.4281 -1660.0351 49881.6000 -1706.4281 -1660.0351 ENERGY: 1321 317.5311 603.5686 554.1711 6.0219 -9723.4670 255.5203 4.4629 0.0000 0.0000 -7982.1912 0.0000 -1670.6347 -1628.6403 49881.6000 -1670.6347 -1628.6403 BRACKET: 0.00116835 3.33958 -11925 -5226.46 8222.18 ENERGY: 1322 312.2285 603.8784 555.1464 5.8602 -9720.6512 255.0229 4.3720 0.0000 0.0000 -7984.1426 0.0000 -1687.7438 -1646.1827 49881.6000 -1687.7438 -1646.1827 BRACKET: 0.000778897 1.95145 -5226.46 -2.58013 8222.18 ENERGY: 1323 312.6387 603.8062 555.0444 5.8743 -9720.9313 255.0634 4.3810 0.0000 0.0000 -7984.1232 0.0000 -1685.3607 -1644.1972 49881.6000 -1685.3607 -1644.1972 BRACKET: 0.000350686 0.791836 -5226.46 -2.58013 818.446 ENERGY: 1324 312.2683 603.8708 555.1362 5.8616 -9720.6792 255.0269 4.3729 0.0000 0.0000 -7984.1425 0.0000 -1687.4996 -1645.9827 49881.6000 -1687.4996 -1645.9827 BRACKET: 0.000307865 0.791836 -5226.46 -2.58013 79.5111 ENERGY: 1325 312.2325 603.8776 555.1454 5.8604 -9720.6540 255.0233 4.3721 0.0000 0.0000 -7984.1426 0.0000 -1687.7192 -1646.1626 49881.6000 -1687.7192 -1646.1626 BRACKET: 0.000303583 0.791836 -5226.46 -2.58013 5.62856 ENERGY: 1326 312.2297 603.8782 555.1461 5.8603 -9720.6519 255.0230 4.3720 0.0000 0.0000 -7984.1426 0.0000 -1687.7368 -1646.1770 49881.6000 -1687.7368 -1646.1770 BRACKET: 0.000303241 0.791836 -5226.46 -2.58013 -0.258524 NEW SEARCH DIRECTION INITIAL STEP: 0.002048 GRADIENT TOLERANCE: 1.81536 ENERGY: 1327 310.8306 602.1309 554.1798 5.8757 -9722.6706 255.3191 4.4388 0.0000 0.0000 -7989.8957 0.0000 -1697.2545 -1672.3016 49881.6000 -1697.2545 -1672.3016 ENERGY: 1328 311.1966 601.0135 553.2729 5.9084 -9724.7053 255.7436 4.5064 0.0000 0.0000 -7993.0640 0.0000 -1716.5582 -1701.6657 49881.6000 -1716.5582 -1701.6657 ENERGY: 1329 317.2110 600.6701 551.6395 6.0253 -9728.8174 256.9916 4.6440 0.0000 0.0000 -7991.6358 0.0000 -1784.3811 -1769.9503 49881.6000 -1784.3811 -1769.9503 BRACKET: 0.00116423 3.16827 -11489 -4825.03 8521 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1330 312.5609 600.5978 552.6537 5.9428 -9726.1874 256.1329 4.5558 0.0000 0.0000 -7993.7434 0.0000 -1736.6178 -1724.9202 49881.6000 -1736.6178 -1724.9202 BRACKET: 0.000776151 2.10757 -4825.03 1.6571 8521 NEW SEARCH DIRECTION INITIAL STEP: 0.002048 GRADIENT TOLERANCE: 1.62667 ENERGY: 1331 312.2303 598.9767 551.7117 5.8708 -9729.1784 256.6451 4.6178 0.0000 0.0000 -7999.1259 0.0000 -1764.6495 -1756.5926 49881.6000 -1764.6495 -1756.5926 ENERGY: 1332 313.4729 597.8879 550.8268 5.8333 -9732.1844 257.2809 4.6806 0.0000 0.0000 -8002.2021 0.0000 -1801.3615 -1791.0910 49881.6000 -1801.3615 -1791.0910 ENERGY: 1333 320.6791 597.3088 549.2299 5.8626 -9738.2407 258.9327 4.8084 0.0000 0.0000 -8001.4192 0.0000 -1900.7571 -1868.4798 49881.6000 -1900.7571 -1868.4798 BRACKET: 0.00120489 3.07614 -10528.4 -4783.7 6740.81 ENERGY: 1334 315.7014 597.3884 550.1353 5.8285 -9734.6920 257.9047 4.7333 0.0000 0.0000 -8003.0003 0.0000 -1838.4398 -1821.8759 49881.6000 -1838.4398 -1821.8759 BRACKET: 0.00080326 1.58107 -4783.7 -3.50386 6740.81 ENERGY: 1335 316.1023 597.3477 550.0412 5.8297 -9735.0455 257.9996 4.7408 0.0000 0.0000 -8002.9843 0.0000 -1844.1359 -1826.3618 49881.6000 -1844.1359 -1826.3618 BRACKET: 0.000380614 0.798214 -4783.7 -3.50386 669.974 ENERGY: 1336 315.7405 597.3840 550.1259 5.8286 -9734.7274 257.9141 4.7341 0.0000 0.0000 -8003.0002 0.0000 -1839.0053 -1822.3242 49881.6000 -1839.0053 -1822.3242 BRACKET: 0.00033835 0.798214 -4783.7 -3.50386 63.8356 ENERGY: 1337 315.7062 597.3879 550.1342 5.8285 -9734.6963 257.9059 4.7334 0.0000 0.0000 -8003.0003 0.0000 -1838.5089 -1821.9307 49881.6000 -1838.5089 -1821.9307 BRACKET: 0.000334229 0.798214 -4783.7 -3.50386 4.7485 ENERGY: 1338 315.7023 597.3883 550.1351 5.8285 -9734.6928 257.9049 4.7333 0.0000 0.0000 -8003.0003 0.0000 -1838.4532 -1821.8866 49881.6000 -1838.4532 -1821.8866 BRACKET: 0.000333765 0.798214 -4783.7 -3.50386 -1.90277 ENERGY: 1339 315.7016 597.3884 550.1353 5.8285 -9734.6922 257.9048 4.7333 0.0000 0.0000 -8003.0003 0.0000 -1838.4427 -1821.8783 49881.6000 -1838.4427 -1821.8783 BRACKET: 1.11656e-07 1.3704e-06 -3.50386 -3.15029 -1.90277 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1340 315.7017 597.3884 550.1353 5.8285 -9734.6922 257.9048 4.7333 0.0000 0.0000 -8003.0003 0.0000 -1838.4438 -1821.8791 49881.6000 -1838.4438 -1821.8791 BRACKET: 3.33566e-08 1.48267e-06 -3.50386 -3.15029 -3.02553 ENERGY: 1341 315.7016 597.3884 550.1353 5.8285 -9734.6922 257.9048 4.7333 0.0000 0.0000 -8003.0003 0.0000 -1838.4428 -1821.8784 49881.6000 -1838.4428 -1821.8784 BRACKET: 2.55266e-08 8.75803e-07 -3.50386 -3.15029 -3.13781 ENERGY: 1342 315.7016 597.3884 550.1353 5.8285 -9734.6922 257.9048 4.7333 0.0000 0.0000 -8003.0003 0.0000 -1838.4427 -1821.8783 49881.6000 -1838.4427 -1821.8783 BRACKET: 2.47436e-08 8.75803e-07 -3.50386 -3.15029 -3.14906 ENERGY: 1343 315.7016 597.3884 550.1353 5.8285 -9734.6922 257.9048 4.7333 0.0000 0.0000 -8003.0003 0.0000 -1838.4427 -1821.8783 49881.6000 -1838.4427 -1821.8783 BRACKET: 8.69997e-11 6.04346e-07 -3.15029 -3.15021 -3.14906 NEW SEARCH DIRECTION INITIAL STEP: 0.002048 GRADIENT TOLERANCE: 1.56884 ENERGY: 1344 314.2878 596.6065 549.2028 5.6477 -9737.1306 258.4137 4.7945 0.0000 0.0000 -8008.1777 0.0000 -1838.0476 -1809.9452 49881.6000 -1838.0476 -1809.9452 ENERGY: 1345 314.3476 596.3464 548.3290 5.5041 -9739.5834 259.0296 4.8564 0.0000 0.0000 -8011.1704 0.0000 -1846.0600 -1800.8167 49881.6000 -1846.0600 -1800.8167 ENERGY: 1346 318.8928 597.3893 546.7583 5.3254 -9744.5450 260.5924 4.9823 0.0000 0.0000 -8010.6045 0.0000 -1887.3775 -1791.0238 49881.6000 -1887.3775 -1791.0238 BRACKET: 0.0011987 2.99266 -10226.5 -4761.35 6193.26 ENERGY: 1347 315.6001 596.5444 547.6162 5.4088 -9741.7339 259.6548 4.9108 0.0000 0.0000 -8011.9988 0.0000 -1859.9048 -1795.1740 49881.6000 -1859.9048 -1795.1740 BRACKET: 0.000799136 1.39432 -4761.35 1.74094 6193.26 ENERGY: 1348 315.4245 596.5069 547.6855 5.4171 -9741.5182 259.5885 4.9054 0.0000 0.0000 -8011.9904 0.0000 -1858.2326 -1795.6418 49881.6000 -1858.2326 -1795.6418 BRACKET: 0.000486084 1.39432 -474.855 1.74094 6193.26 ENERGY: 1349 315.5820 596.5405 547.6231 5.4096 -9741.7121 259.6481 4.9103 0.0000 0.0000 -8011.9985 0.0000 -1859.7326 -1795.2177 49881.6000 -1859.7326 -1795.2177 BRACKET: 0.000454779 1.39432 -45.9165 1.74094 6193.26 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1350 315.5983 596.5440 547.6169 5.4089 -9741.7318 259.6541 4.9108 0.0000 0.0000 -8011.9988 0.0000 -1859.8877 -1795.1786 49881.6000 -1859.8877 -1795.1786 BRACKET: 0.000451648 1.39432 -3.02557 1.74094 6193.26 ENERGY: 1351 315.5994 596.5443 547.6165 5.4088 -9741.7330 259.6545 4.9108 0.0000 0.0000 -8011.9988 0.0000 -1859.8977 -1795.1759 49881.6000 -1859.8977 -1795.1759 BRACKET: 3.47836e-07 1.9682e-06 -3.02557 -0.245634 1.74094 NEW SEARCH DIRECTION INITIAL STEP: 0.002048 GRADIENT TOLERANCE: 1.459 ENERGY: 1352 314.1968 595.8463 546.7123 5.2506 -9744.1334 260.2048 4.9751 0.0000 0.0000 -8016.9476 0.0000 -1876.8493 -1809.2900 49881.6000 -1876.8493 -1809.2900 ENERGY: 1353 314.0433 595.6701 545.8594 5.1119 -9746.5414 260.8714 5.0401 0.0000 0.0000 -8019.9451 0.0000 -1901.3990 -1825.7394 49881.6000 -1901.3990 -1825.7394 ENERGY: 1354 317.4887 596.8894 544.3082 4.8936 -9751.3972 262.5620 5.1725 0.0000 0.0000 -8020.0828 0.0000 -1973.4105 -1865.7402 49881.6000 -1973.4105 -1865.7402 ENERGY: 1355 339.4781 605.6660 541.8303 4.6981 -9761.2659 267.4377 5.4459 0.0000 0.0000 -7996.7097 0.0000 -2208.6813 -1973.5738 49881.6000 -2208.6813 -1973.5738 BRACKET: 0.00243325 23.373 -4991.26 4661.55 24224.8 ENERGY: 1356 315.2012 596.0390 545.0307 4.9890 -9749.0477 261.6862 5.1083 0.0000 0.0000 -8020.9933 0.0000 -1934.8576 -1845.2638 49881.6000 -1934.8576 -1845.2638 BRACKET: 0.000811083 1.04815 -4991.26 -3.57326 4661.55 ENERGY: 1357 315.3774 596.1020 544.9563 4.9787 -9749.2822 261.7687 5.1146 0.0000 0.0000 -8020.9844 0.0000 -1938.3942 -1847.2139 49881.6000 -1938.3942 -1847.2139 BRACKET: 0.000458915 1.04815 -4991.26 -3.57326 462.218 ENERGY: 1358 315.2183 596.0451 545.0232 4.9880 -9749.0715 261.6944 5.1089 0.0000 0.0000 -8020.9935 0.0000 -1935.2111 -1845.4610 49881.6000 -1935.2111 -1845.4610 BRACKET: 3.91298e-05 0.00912861 -3.57326 42.997 462.218 ENERGY: 1359 315.2147 596.0438 545.0248 4.9882 -9749.0666 261.6927 5.1088 0.0000 0.0000 -8020.9935 0.0000 -1935.1382 -1845.4207 49881.6000 -1935.1382 -1845.4207 BRACKET: 3.91298e-06 0.000264501 -3.57326 33.3147 42.997 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1360 315.2128 596.0431 545.0256 4.9883 -9749.0640 261.6918 5.1087 0.0000 0.0000 -8020.9936 0.0000 -1935.0992 -1845.3991 49881.6000 -1935.0992 -1845.3991 BRACKET: 3.09944e-06 0.000281439 -3.57326 28.136 33.3147 ENERGY: 1361 315.2116 596.0427 545.0262 4.9884 -9749.0623 261.6912 5.1086 0.0000 0.0000 -8020.9936 0.0000 -1935.0741 -1845.3853 49881.6000 -1935.0741 -1845.3853 BRACKET: 2.66432e-06 0.000291042 -3.57326 24.8013 28.136 ENERGY: 1362 315.2106 596.0423 545.0266 4.9885 -9749.0607 261.6907 5.1086 0.0000 0.0000 -8020.9933 0.0000 -1935.0505 -1845.3711 49881.6000 -1935.0505 -1845.3711 BRACKET: 5.18611e-07 0.000222694 21.96 24.8013 28.136 ENERGY: 1363 315.2115 596.0427 545.0262 4.9884 -9749.0622 261.6912 5.1086 0.0000 0.0000 -8020.9936 0.0000 -1935.0720 -1845.3841 49881.6000 -1935.0720 -1845.3841 BRACKET: 2.38412e-07 0.000227395 21.96 24.5176 24.8013 ENERGY: 1364 315.2114 596.0426 545.0262 4.9884 -9749.0620 261.6911 5.1086 0.0000 0.0000 -8020.9936 0.0000 -1935.0701 -1845.3830 49881.6000 -1935.0701 -1845.3830 BRACKET: 4.52983e-08 4.70049e-06 24.2622 24.5176 24.8013 ENERGY: 1365 315.2115 596.0427 545.0262 4.9884 -9749.0622 261.6912 5.1086 0.0000 0.0000 -8020.9936 0.0000 -1935.0718 -1845.3840 49881.6000 -1935.0718 -1845.3840 BRACKET: 2.60793e-08 4.70049e-06 24.4909 24.5176 24.8013 NEW SEARCH DIRECTION INITIAL STEP: 0.004096 GRADIENT TOLERANCE: 1.4936 ENERGY: 1366 312.6890 594.0317 543.2736 4.7402 -9752.3239 263.2448 5.2303 0.0000 0.0000 -8029.1143 0.0000 -1933.7440 -1899.2742 49881.6000 -1933.7440 -1899.2742 ENERGY: 1367 314.9302 593.7245 541.7369 4.6231 -9755.6381 265.2352 5.3551 0.0000 0.0000 -8030.0330 0.0000 -1963.0605 -1962.4760 49881.6000 -1963.0605 -1962.4760 ENERGY: 1368 333.8202 598.1988 539.3144 4.7750 -9762.4449 270.6111 5.6138 0.0000 0.0000 -8010.1116 0.0000 -2113.3724 -2116.4074 49881.6000 -2113.3724 -2116.4074 BRACKET: 0.00235215 19.9215 -5770.93 3430.08 22040.5 ENERGY: 1369 313.5368 593.6403 542.2843 4.6516 -9754.3975 264.4411 5.3082 0.0000 0.0000 -8030.5353 0.0000 -1948.5668 -1937.8502 49881.6000 -1948.5668 -1937.8502 BRACKET: 0.000784051 1.42099 -5770.93 -4.72462 3430.08 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1370 313.6463 593.6381 542.2282 4.6479 -9754.5213 264.5177 5.3129 0.0000 0.0000 -8030.5303 0.0000 -1949.8256 -1940.2556 49881.6000 -1949.8256 -1940.2556 BRACKET: 0.00052107 1.42099 -5770.93 -4.72462 338.407 ENERGY: 1371 313.5475 593.6400 542.2787 4.6512 -9754.4101 264.4487 5.3087 0.0000 0.0000 -8030.5354 0.0000 -1948.6926 -1938.0919 49881.6000 -1948.6926 -1938.0919 BRACKET: 2.92201e-05 0.00513535 -4.72462 29.5802 338.407 ENERGY: 1372 313.5454 593.6400 542.2798 4.6513 -9754.4077 264.4472 5.3086 0.0000 0.0000 -8030.5354 0.0000 -1948.6683 -1938.0450 49881.6000 -1948.6683 -1938.0450 BRACKET: 2.92201e-06 0.000150743 -4.72462 22.8749 29.5802 ENERGY: 1373 313.5443 593.6401 542.2804 4.6513 -9754.4064 264.4464 5.3085 0.0000 0.0000 -8030.5354 0.0000 -1948.6552 -1938.0196 49881.6000 -1948.6552 -1938.0196 BRACKET: 2.35096e-06 0.000156727 -4.72462 19.2455 22.8749 ENERGY: 1374 313.5435 593.6401 542.2808 4.6513 -9754.4054 264.4459 5.3085 0.0000 0.0000 -8030.5354 0.0000 -1948.6459 -1938.0023 49881.6000 -1948.6459 -1938.0023 BRACKET: 5.13755e-07 5.19313e-05 16.845 19.2455 22.8749 ENERGY: 1375 313.5442 593.6401 542.2804 4.6513 -9754.4063 264.4464 5.3085 0.0000 0.0000 -8030.5354 0.0000 -1948.6543 -1938.0179 49881.6000 -1948.6543 -1938.0179 BRACKET: 2.04667e-07 5.45032e-05 16.845 19.0051 19.2455 ENERGY: 1376 313.5441 593.6401 542.2804 4.6513 -9754.4062 264.4463 5.3085 0.0000 0.0000 -8030.5354 0.0000 -1948.6535 -1938.0164 49881.6000 -1948.6535 -1938.0164 BRACKET: 1.842e-07 5.48078e-05 16.845 18.7888 19.0051 ENERGY: 1377 313.5441 593.6401 542.2805 4.6513 -9754.4061 264.4463 5.3085 0.0000 0.0000 -8030.5354 0.0000 -1948.6528 -1938.0151 49881.6000 -1948.6528 -1938.0151 BRACKET: 3.4998e-08 6.30032e-07 18.5942 18.7888 19.0051 ENERGY: 1378 313.5441 593.6401 542.2805 4.6513 -9754.4062 264.4463 5.3085 0.0000 0.0000 -8030.5354 0.0000 -1948.6534 -1938.0162 49881.6000 -1948.6534 -1938.0162 BRACKET: 1.6578e-08 7.19402e-07 18.5942 18.7567 18.7888 NEW SEARCH DIRECTION INITIAL STEP: 0.004096 GRADIENT TOLERANCE: 1.60626 ENERGY: 1379 313.4600 592.2006 540.8241 4.6796 -9760.1329 265.0532 5.4401 0.0000 0.0000 -8038.4752 0.0000 -1959.0087 -1899.2210 49881.6000 -1959.0087 -1899.2210 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1380 318.6533 592.7345 539.5758 4.8325 -9765.9250 266.1739 5.5745 0.0000 0.0000 -8038.3805 0.0000 -2002.0942 -1870.6727 49881.6000 -2002.0942 -1870.6727 BRACKET: 0.00148871 7.93977 -16062.6 -5274.16 5544.72 ENERGY: 1381 315.3366 592.2142 540.1886 4.7384 -9762.9527 265.5351 5.5054 0.0000 0.0000 -8039.4345 0.0000 -1975.9646 -1884.0148 49881.6000 -1975.9646 -1884.0148 BRACKET: 0.000744353 1.05401 -5274.16 2.26992 5544.72 ENERGY: 1382 315.0923 592.1916 540.2499 4.7312 -9762.6700 265.4813 5.4988 0.0000 0.0000 -8039.4248 0.0000 -1973.9182 -1885.4255 49881.6000 -1973.9182 -1885.4255 BRACKET: 0.000417282 1.05401 -525.816 2.26992 5544.72 ENERGY: 1383 315.3116 592.2117 540.1947 4.7377 -9762.9244 265.5297 5.5047 0.0000 0.0000 -8039.4344 0.0000 -1975.7559 -1884.1542 49881.6000 -1975.7559 -1884.1542 BRACKET: 0.000384575 1.05401 -50.5431 2.26992 5544.72 ENERGY: 1384 315.3341 592.2139 540.1892 4.7384 -9762.9499 265.5346 5.5053 0.0000 0.0000 -8039.4345 0.0000 -1975.9435 -1884.0285 49881.6000 -1975.9435 -1884.0285 BRACKET: 0.000381304 1.05401 -3.01079 2.26992 5544.72 ENERGY: 1385 315.3363 592.2142 540.1886 4.7384 -9762.9525 265.5350 5.5054 0.0000 0.0000 -8039.4345 0.0000 -1975.9625 -1884.0162 49881.6000 -1975.9625 -1884.0162 BRACKET: 0.000380977 1.05401 1.74186 2.26992 5544.72 ENERGY: 1386 315.3365 592.2142 540.1886 4.7384 -9762.9527 265.5351 5.5054 0.0000 0.0000 -8039.4345 0.0000 -1975.9643 -1884.0150 49881.6000 -1975.9643 -1884.0150 BRACKET: 0.000380946 1.05401 2.18472 2.26992 5544.72 ENERGY: 1387 315.3366 592.2142 540.1886 4.7384 -9762.9527 265.5351 5.5054 0.0000 0.0000 -8039.4345 0.0000 -1975.9646 -1884.0148 49881.6000 -1975.9646 -1884.0148 BRACKET: 0.000380941 1.05401 2.26144 2.26992 5544.72 ENERGY: 1388 315.3366 592.2142 540.1886 4.7384 -9762.9527 265.5351 5.5054 0.0000 0.0000 -8039.4345 0.0000 -1975.9646 -1884.0148 49881.6000 -1975.9646 -1884.0148 BRACKET: 0.000380941 1.05401 2.26911 2.26992 5544.72 ENERGY: 1389 315.3366 592.2142 540.1886 4.7384 -9762.9527 265.5351 5.5054 0.0000 0.0000 -8039.4345 0.0000 -1975.9646 -1884.0148 49881.6000 -1975.9646 -1884.0148 BRACKET: 0.00038094 1.05401 2.26985 2.26992 5544.72 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1390 315.3366 592.2142 540.1886 4.7384 -9762.9527 265.5351 5.5054 0.0000 0.0000 -8039.4345 0.0000 -1975.9646 -1884.0148 49881.6000 -1975.9646 -1884.0148 BRACKET: 5.86763e-12 1.2708e-07 2.26985 2.2699 2.26992 NEW SEARCH DIRECTION INITIAL STEP: 0.002048 GRADIENT TOLERANCE: 1.50042 ENERGY: 1391 314.3372 591.2172 539.4616 4.6688 -9764.8712 265.4648 5.5645 0.0000 0.0000 -8044.1571 0.0000 -1994.8646 -1910.8854 49881.6000 -1994.8646 -1910.8854 ENERGY: 1392 314.6538 590.6885 538.7811 4.6126 -9766.8026 265.5126 5.6242 0.0000 0.0000 -8046.9298 0.0000 -2021.4662 -1940.2042 49881.6000 -2021.4662 -1940.2042 ENERGY: 1393 319.2398 591.0363 537.5601 4.5403 -9770.7057 265.9698 5.7456 0.0000 0.0000 -8046.6138 0.0000 -2097.7385 -2006.1410 49881.6000 -2097.7385 -2006.1410 BRACKET: 0.00113868 2.77273 -9870.82 -4731.26 5578.7 ENERGY: 1394 316.1063 590.6156 538.1968 4.5728 -9768.5869 265.6621 5.6796 0.0000 0.0000 -8047.7536 0.0000 -2052.6739 -1969.2753 49881.6000 -2052.6739 -1969.2753 BRACKET: 0.000759119 1.13979 -4731.26 0.747657 5578.7 NEW SEARCH DIRECTION INITIAL STEP: 0.002048 GRADIENT TOLERANCE: 1.36419 ENERGY: 1395 315.5366 588.8559 537.4515 4.4475 -9769.7381 265.6372 5.7307 0.0000 0.0000 -8052.0787 0.0000 -1989.9367 -1944.5588 49881.6000 -1989.9367 -1944.5588 ENERGY: 1396 316.3727 587.5010 536.7527 4.3610 -9770.9020 265.7227 5.7823 0.0000 0.0000 -8054.4095 0.0000 -1934.3480 -1922.2707 49881.6000 -1934.3480 -1922.2707 ENERGY: 1397 322.2588 586.0034 535.4953 4.3039 -9773.2634 266.2309 5.8870 0.0000 0.0000 -8053.0841 0.0000 -1844.5354 -1884.8896 49881.6000 -1844.5354 -1884.8896 BRACKET: 0.00116971 2.33079 -8527.84 -3415.92 6811.38 ENERGY: 1398 317.7133 586.8214 536.3120 4.3249 -9771.6868 265.8420 5.8171 0.0000 0.0000 -8054.8562 0.0000 -1901.2100 -1908.7397 49881.6000 -1901.2100 -1908.7397 BRACKET: 0.000779806 1.77206 -3415.92 -2.38806 6811.38 ENERGY: 1399 318.0556 586.7074 536.2266 4.3197 -9771.8431 265.8718 5.8240 0.0000 0.0000 -8054.8380 0.0000 -1894.9699 -1906.1593 49881.6000 -1894.9699 -1906.1593 BRACKET: 0.000312304 0.446686 -3415.92 -2.38806 678.735 TIMING: 1400 CPU: 268.011, 0.171581/step Wall: 268.011, 0.171581/step, 0.0285969 hours remaining, 11104 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1400 317.7464 586.8097 536.3035 4.3243 -9771.7017 265.8449 5.8178 0.0000 0.0000 -8054.8552 0.0000 -1900.5725 -1908.4720 49881.6000 -1900.5725 -1908.4720 BRACKET: 0.000265554 0.446686 -3415.92 -2.38806 65.7215 WRITING COORDINATES TO DCD FILE AT STEP 1400 ENERGY: 1401 317.7166 586.8203 536.3112 4.3248 -9771.6882 265.8422 5.8171 0.0000 0.0000 -8054.8560 0.0000 -1901.1453 -1908.7120 49881.6000 -1901.1453 -1908.7120 BRACKET: 0.000260879 0.446686 -3415.92 -2.38806 4.42453 ENERGY: 1402 317.7136 586.8213 536.3119 4.3249 -9771.6870 265.8420 5.8171 0.0000 0.0000 -8054.8562 0.0000 -1901.2037 -1908.7371 49881.6000 -1901.2037 -1908.7371 BRACKET: 0.000260411 0.446686 -3415.92 -2.38806 -1.70696 ENERGY: 1403 317.7133 586.8214 536.3120 4.3249 -9771.6868 265.8420 5.8171 0.0000 0.0000 -8054.8562 0.0000 -1901.2094 -1908.7394 49881.6000 -1901.2094 -1908.7394 BRACKET: 0.000260364 0.446686 -3415.92 -2.38806 -2.31998 ENERGY: 1404 317.7133 586.8214 536.3120 4.3249 -9771.6868 265.8420 5.8171 0.0000 0.0000 -8054.8562 0.0000 -1901.2099 -1908.7397 49881.6000 -1901.2099 -1908.7397 BRACKET: 5.19447e-09 4.91649e-06 -2.38806 -2.3812 -2.31998 ENERGY: 1405 317.7133 586.8214 536.3120 4.3249 -9771.6868 265.8420 5.8171 0.0000 0.0000 -8054.8562 0.0000 -1901.2099 -1908.7397 49881.6000 -1901.2099 -1908.7397 BRACKET: 9.86949e-10 1.71278e-06 -2.38806 -2.3812 -2.37508 ENERGY: 1406 317.7133 586.8214 536.3120 4.3249 -9771.6868 265.8420 5.8171 0.0000 0.0000 -8054.8562 0.0000 -1901.2099 -1908.7397 49881.6000 -1901.2099 -1908.7397 BRACKET: 5.66197e-10 7.17093e-07 -2.38806 -2.3812 -2.38064 ENERGY: 1407 317.7133 586.8214 536.3120 4.3249 -9771.6868 265.8420 5.8171 0.0000 0.0000 -8054.8562 0.0000 -1901.2099 -1908.7397 49881.6000 -1901.2099 -1908.7397 BRACKET: 5.24122e-10 7.17093e-07 -2.38806 -2.3812 -2.38118 NEW SEARCH DIRECTION INITIAL STEP: 0.002048 GRADIENT TOLERANCE: 1.35991 ENERGY: 1408 316.5354 586.7509 535.6336 4.3027 -9773.7676 265.5372 5.8684 0.0000 0.0000 -8059.1394 0.0000 -1957.0182 -1963.1743 49881.6000 -1957.0182 -1963.1743 ENERGY: 1409 316.6431 587.0556 534.9996 4.3077 -9775.8678 265.3425 5.9202 0.0000 0.0000 -8061.5992 0.0000 -2019.8291 -2019.9418 49881.6000 -2019.8291 -2019.9418 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1410 320.7231 588.7902 533.8658 4.4010 -9780.1057 265.2898 6.0251 0.0000 0.0000 -8061.0107 0.0000 -2166.2142 -2140.2197 49881.6000 -2166.2142 -2140.2197 BRACKET: 0.00114729 2.45977 -8820.11 -4032.16 5580.46 ENERGY: 1411 317.7280 587.6011 534.5017 4.3333 -9777.6414 265.2652 5.9640 0.0000 0.0000 -8062.2482 0.0000 -2077.9275 -2069.3563 49881.6000 -2077.9275 -2069.3563 BRACKET: 0.000764863 1.2375 -4032.16 -2.68703 5580.46 ENERGY: 1412 317.9493 587.6973 534.4354 4.3383 -9777.8870 265.2607 5.9701 0.0000 0.0000 -8062.2358 0.0000 -2086.3365 -2076.3063 49881.6000 -2086.3365 -2076.3063 BRACKET: 0.000365524 0.649045 -4032.16 -2.68703 554.753 ENERGY: 1413 317.7493 587.6105 534.4950 4.3337 -9777.6663 265.2647 5.9646 0.0000 0.0000 -8062.2485 0.0000 -2078.7680 -2070.0539 49881.6000 -2078.7680 -2070.0539 BRACKET: 4.4371e-05 0.0126092 -2.68703 53.0581 554.753 ENERGY: 1414 317.7441 587.6083 534.4966 4.3336 -9777.6602 265.2648 5.9644 0.0000 0.0000 -8062.2483 0.0000 -2078.5636 -2069.8842 49881.6000 -2078.5636 -2069.8842 BRACKET: 4.10065e-05 0.0126092 39.5797 53.0581 554.753 ENERGY: 1415 317.7486 587.6102 534.4952 4.3337 -9777.6655 265.2647 5.9646 0.0000 0.0000 -8062.2485 0.0000 -2078.7394 -2070.0303 49881.6000 -2078.7394 -2070.0303 BRACKET: 1.07262e-06 0.000153709 39.5797 51.1579 53.0581 ENERGY: 1416 317.7481 587.6100 534.4954 4.3337 -9777.6649 265.2647 5.9646 0.0000 0.0000 -8062.2485 0.0000 -2078.7190 -2070.0133 49881.6000 -2078.7190 -2070.0133 BRACKET: 9.21346e-07 0.000157183 39.5797 49.7998 51.1579 ENERGY: 1417 317.7477 587.6098 534.4955 4.3337 -9777.6644 265.2647 5.9645 0.0000 0.0000 -8062.2485 0.0000 -2078.7034 -2070.0004 49881.6000 -2078.7034 -2070.0004 BRACKET: 8.13235e-07 0.000169115 39.5797 48.7534 49.7998 ENERGY: 1418 317.7473 587.6096 534.4956 4.3337 -9777.6640 265.2647 5.9645 0.0000 0.0000 -8062.2485 0.0000 -2078.6896 -2069.9890 49881.6000 -2078.6896 -2069.9890 BRACKET: 7.29931e-07 0.000172432 39.5797 47.8364 48.7534 ENERGY: 1419 317.7470 587.6095 534.4957 4.3337 -9777.6637 265.2647 5.9645 0.0000 0.0000 -8062.2485 0.0000 -2078.6772 -2069.9787 49881.6000 -2078.6772 -2069.9787 BRACKET: 6.56938e-07 0.000174545 39.5797 47.0112 47.8364 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1420 317.7467 587.6094 534.4958 4.3337 -9777.6633 265.2647 5.9645 0.0000 0.0000 -8062.2484 0.0000 -2078.6655 -2069.9688 49881.6000 -2078.6655 -2069.9688 BRACKET: 1.24818e-07 5.4154e-05 46.2674 47.0112 47.8364 NEW SEARCH DIRECTION INITIAL STEP: 0.002048 GRADIENT TOLERANCE: 1.35594 ENERGY: 1421 317.1688 586.5005 533.8537 4.2770 -9779.3843 265.0358 6.0188 0.0000 0.0000 -8066.5297 0.0000 -2044.5613 -2019.8260 49881.6000 -2044.5613 -2019.8260 ENERGY: 1422 317.7088 585.7409 533.2562 4.2377 -9781.1150 264.9146 6.0736 0.0000 0.0000 -8069.1834 0.0000 -2017.2085 -1971.7456 49881.6000 -2017.2085 -1971.7456 ENERGY: 1423 322.1395 585.2670 532.1955 4.2113 -9784.6159 265.0016 6.1846 0.0000 0.0000 -8069.6164 0.0000 -1982.8217 -1881.8219 49881.6000 -1982.8217 -1881.8219 ENERGY: 1424 344.4166 588.4898 530.6158 4.3696 -9791.7492 266.5480 6.4124 0.0000 0.0000 -8050.8971 0.0000 -1994.7478 -1726.1974 49881.6000 -1994.7478 -1726.1974 BRACKET: 0.00225488 18.7193 -4905.23 3755.72 21174.8 ENERGY: 1425 319.6703 585.3015 532.6332 4.2142 -9783.0929 264.9094 6.1362 0.0000 0.0000 -8070.2282 0.0000 -1994.4168 -1919.8005 49881.6000 -1994.4168 -1919.8005 BRACKET: 0.000751627 1.04484 -4905.23 -0.901187 3755.72 NEW SEARCH DIRECTION INITIAL STEP: 0.004096 GRADIENT TOLERANCE: 1.27071 ENERGY: 1426 316.8305 585.3969 531.5762 4.1900 -9786.1223 265.1191 6.2472 0.0000 0.0000 -8076.7624 0.0000 -2099.9979 -2029.4714 49881.6000 -2099.9979 -2029.4714 ENERGY: 1427 318.2431 586.9592 530.6874 4.2670 -9789.1995 265.7436 6.3602 0.0000 0.0000 -8076.9390 0.0000 -2230.9917 -2146.8883 49881.6000 -2230.9917 -2146.8883 ENERGY: 1428 333.8907 594.5300 529.4152 4.7234 -9795.4761 268.2822 6.5918 0.0000 0.0000 -8058.0426 0.0000 -2568.7790 -2404.4012 49881.6000 -2568.7790 -2404.4012 BRACKET: 0.00229241 18.8964 -4398.3 3949.27 20827.3 ENERGY: 1429 317.0452 586.0378 531.0863 4.2180 -9787.7407 265.3963 6.3066 0.0000 0.0000 -8077.6505 0.0000 -2165.9591 -2090.4726 49881.6000 -2165.9591 -2090.4726 BRACKET: 0.000764137 0.888128 -4398.3 0.379764 3949.27 NEW SEARCH DIRECTION INITIAL STEP: 0.004096 GRADIENT TOLERANCE: 1.31344 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1430 314.4753 583.6989 530.1049 4.2131 -9788.8601 265.8041 6.4036 0.0000 0.0000 -8084.1603 0.0000 -2110.0119 -2075.8275 49881.6000 -2110.0119 -2075.8275 ENERGY: 1431 315.9835 583.0043 529.2938 4.3064 -9790.0263 266.6264 6.5024 0.0000 0.0000 -8084.3095 0.0000 -2079.8508 -2068.6751 49881.6000 -2079.8508 -2068.6751 ENERGY: 1432 331.2970 586.5269 528.1834 4.7789 -9792.4995 269.5634 6.7053 0.0000 0.0000 -8065.4446 0.0000 -2096.6181 -2076.4702 49881.6000 -2096.6181 -2076.4702 BRACKET: 0.00221276 18.8649 -4516.46 4115.39 21493.6 ENERGY: 1433 314.7555 583.1306 529.6591 4.2498 -9789.4660 266.1821 6.4551 0.0000 0.0000 -8085.0338 0.0000 -2091.0258 -2071.1670 49881.6000 -2091.0258 -2071.1670 BRACKET: 0.000737587 0.873569 -4516.46 -1.1685 4115.39 NEW SEARCH DIRECTION INITIAL STEP: 0.004096 GRADIENT TOLERANCE: 1.18548 ENERGY: 1434 313.4735 582.2712 528.8642 4.2252 -9793.1595 266.5367 6.5323 0.0000 0.0000 -8091.2563 0.0000 -2129.8635 -2072.8395 49881.6000 -2129.8635 -2072.8395 ENERGY: 1435 315.6700 583.0675 528.2104 4.2517 -9796.8945 267.2664 6.6109 0.0000 0.0000 -8091.8176 0.0000 -2191.7519 -2080.9568 49881.6000 -2191.7519 -2080.9568 ENERGY: 1436 330.5110 589.6416 527.3280 4.4592 -9804.4799 269.8882 6.7721 0.0000 0.0000 -8075.8798 0.0000 -2384.3780 -2116.1267 49881.6000 -2384.3780 -2116.1267 BRACKET: 0.00229092 15.9378 -4444.17 2978.3 17914.9 ENERGY: 1437 314.3715 582.5491 528.4556 4.2349 -9795.3931 266.9282 6.5792 0.0000 0.0000 -8092.2744 0.0000 -2164.1809 -2076.9449 49881.6000 -2164.1809 -2076.9449 BRACKET: 0.000763641 1.01813 -4444.17 -0.622207 2978.3 NEW SEARCH DIRECTION INITIAL STEP: 0.004096 GRADIENT TOLERANCE: 1.19291 ENERGY: 1438 313.9670 580.9195 527.5518 4.1328 -9798.6130 267.0522 6.6592 0.0000 0.0000 -8098.3305 0.0000 -2112.8352 -2025.6327 49881.6000 -2112.8352 -2025.6327 ENERGY: 1439 316.8152 581.1679 526.7848 4.1185 -9801.8658 267.5458 6.7406 0.0000 0.0000 -8098.6931 0.0000 -2084.4448 -1980.6740 49881.6000 -2084.4448 -1980.6740 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1440 332.3186 587.3142 525.6623 4.3578 -9808.4778 269.6742 6.9080 0.0000 0.0000 -8082.2426 0.0000 -2096.4408 -1909.6424 49881.6000 -2096.4408 -1909.6424 BRACKET: 0.00223796 16.4505 -4308.19 3336.51 18753.7 ENERGY: 1441 315.1717 580.8284 527.1027 4.1139 -9800.4413 267.2844 6.7049 0.0000 0.0000 -8099.2354 0.0000 -2094.0060 -1999.5083 49881.6000 -2094.0060 -1999.5083 BRACKET: 0.000745987 0.90489 -4308.19 -3.62729 3336.51 ENERGY: 1442 315.3081 580.8462 527.0697 4.1136 -9800.5834 267.3074 6.7084 0.0000 0.0000 -8099.2300 0.0000 -2092.8523 -1997.5698 49881.6000 -2092.8523 -1997.5698 BRACKET: 0.000452976 0.90489 -4308.19 -3.62729 330.08 ENERGY: 1443 315.1850 580.8300 527.0994 4.1138 -9800.4554 267.2867 6.7052 0.0000 0.0000 -8099.2353 0.0000 -2093.8879 -1999.3132 49881.6000 -2093.8879 -1999.3132 BRACKET: 0.000423675 0.90489 -4308.19 -3.62729 29.7376 ENERGY: 1444 315.1730 580.8285 527.1024 4.1138 -9800.4427 267.2847 6.7049 0.0000 0.0000 -8099.2354 0.0000 -2093.9942 -1999.4889 49881.6000 -2093.9942 -1999.4889 BRACKET: 3.25568e-06 0.000122006 -3.62729 -0.290342 29.7376 NEW SEARCH DIRECTION INITIAL STEP: 0.004096 GRADIENT TOLERANCE: 1.26998 ENERGY: 1445 313.9174 578.6696 526.1431 4.0095 -9802.6617 267.9682 6.7946 0.0000 0.0000 -8105.1594 0.0000 -2055.5068 -2031.8375 49881.6000 -2055.5068 -2031.8375 ENERGY: 1446 316.1244 578.7173 525.3256 3.9894 -9804.9128 269.0374 6.8859 0.0000 0.0000 -8104.8327 0.0000 -2041.5173 -2070.8616 49881.6000 -2041.5173 -2070.8616 BRACKET: 0.00142425 5.92396 -12699.8 -3933.43 4862.56 ENERGY: 1447 314.4770 578.4178 525.7595 3.9901 -9803.6658 268.3989 6.8353 0.0000 0.0000 -8105.7873 0.0000 -2046.2164 -2048.4889 49881.6000 -2046.2164 -2048.4889 BRACKET: 0.000712124 0.9546 -3933.43 0.573595 4862.56 NEW SEARCH DIRECTION INITIAL STEP: 0.002048 GRADIENT TOLERANCE: 1.09287 ENERGY: 1448 313.6805 577.3631 525.3478 3.9201 -9804.9753 268.5244 6.8774 0.0000 0.0000 -8109.2619 0.0000 -2022.3172 -2024.9534 49881.6000 -2022.3172 -2024.9534 ENERGY: 1449 313.6795 576.7156 524.9637 3.8593 -9806.2860 268.7299 6.9198 0.0000 0.0000 -8111.4181 0.0000 -2003.7459 -2002.9143 49881.6000 -2003.7459 -2002.9143 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1450 316.0646 576.6434 524.2789 3.7658 -9808.9227 269.3827 7.0056 0.0000 0.0000 -8111.7817 0.0000 -1982.6943 -1963.4371 49881.6000 -1982.6943 -1963.4371 ENERGY: 1451 330.4152 581.4076 523.2433 3.6912 -9814.2345 271.6702 7.1807 0.0000 0.0000 -8096.6262 0.0000 -2004.6745 -1902.5528 49881.6000 -2004.6745 -1902.5528 BRACKET: 0.00226778 15.1555 -3965.68 3012.6 17059.6 ENERGY: 1452 314.6457 576.4744 524.5605 3.8015 -9807.7826 269.0616 6.9684 0.0000 0.0000 -8112.2705 0.0000 -1989.1331 -1979.7004 49881.6000 -1989.1331 -1979.7004 BRACKET: 0.000755928 0.852355 -3965.68 1.29632 3012.6 ENERGY: 1453 314.5027 576.4748 524.5992 3.8068 -9807.6329 269.0237 6.9636 0.0000 0.0000 -8112.2621 0.0000 -1990.2837 -1981.9344 49881.6000 -1990.2837 -1981.9344 BRACKET: 0.000368924 0.488734 -395.682 1.29632 3012.6 ENERGY: 1454 314.6309 576.4742 524.5644 3.8020 -9807.7678 269.0577 6.9680 0.0000 0.0000 -8112.2705 0.0000 -1989.2460 -1979.9240 49881.6000 -1989.2460 -1979.9240 BRACKET: 4.30005e-05 0.0084013 -395.682 -38.4021 1.29632 ENERGY: 1455 314.6371 576.4743 524.5628 3.8018 -9807.7740 269.0593 6.9682 0.0000 0.0000 -8112.2706 0.0000 -1989.1995 -1979.8315 49881.6000 -1989.1995 -1979.8315 BRACKET: 4.30005e-06 8.32299e-05 -38.4021 -21.9151 1.29632 ENERGY: 1456 314.6388 576.4743 524.5623 3.8018 -9807.7757 269.0598 6.9682 0.0000 0.0000 -8112.2706 0.0000 -1989.1864 -1979.8056 49881.6000 -1989.1864 -1979.8056 BRACKET: 2.51431e-06 9.36782e-05 -21.9151 -17.2917 1.29632 ENERGY: 1457 314.6397 576.4743 524.5621 3.8017 -9807.7766 269.0600 6.9682 0.0000 0.0000 -8112.2705 0.0000 -1989.1782 -1979.7903 49881.6000 -1989.1782 -1979.7903 BRACKET: 7.7356e-07 0.000111127 -21.9151 -17.2917 -14.7755 ENERGY: 1458 314.6389 576.4743 524.5623 3.8018 -9807.7758 269.0598 6.9682 0.0000 0.0000 -8112.2706 0.0000 -1989.1857 -1979.8042 49881.6000 -1989.1857 -1979.8042 BRACKET: 5.2804e-07 1.04483e-05 -21.9151 -17.2917 -17.0399 ENERGY: 1459 314.6388 576.4743 524.5623 3.8018 -9807.7757 269.0598 6.9682 0.0000 0.0000 -8112.2706 0.0000 -1989.1863 -1979.8055 49881.6000 -1989.1863 -1979.8055 BRACKET: 5.04346e-07 1.04483e-05 -21.9151 -17.2917 -17.2586 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1460 314.6388 576.4743 524.5623 3.8018 -9807.7757 269.0598 6.9682 0.0000 0.0000 -8112.2706 0.0000 -1989.1864 -1979.8056 49881.6000 -1989.1864 -1979.8056 BRACKET: 3.58579e-09 1.27543e-06 -17.2917 -17.2865 -17.2586 ENERGY: 1461 314.6388 576.4743 524.5623 3.8018 -9807.7757 269.0598 6.9682 0.0000 0.0000 -8112.2706 0.0000 -1989.1864 -1979.8056 49881.6000 -1989.1864 -1979.8056 BRACKET: 8.64062e-10 1.1395e-06 -17.2917 -17.2865 -17.2837 NEW SEARCH DIRECTION INITIAL STEP: 0.004096 GRADIENT TOLERANCE: 1.13998 ENERGY: 1462 313.6557 575.0829 523.8626 3.6901 -9810.8336 269.5314 7.0462 0.0000 0.0000 -8117.9646 0.0000 -1972.2969 -1958.1496 49881.6000 -1972.2969 -1958.1496 ENERGY: 1463 316.0786 574.9860 523.2819 3.6338 -9813.9092 270.3049 7.1255 0.0000 0.0000 -8118.4985 0.0000 -1977.6259 -1943.0293 49881.6000 -1977.6259 -1943.0293 ENERGY: 1464 331.1800 578.6675 522.4785 3.6851 -9820.1165 272.7696 7.2876 0.0000 0.0000 -8104.0482 0.0000 -2054.9236 -1932.3602 49881.6000 -2054.9236 -1932.3602 BRACKET: 0.00217667 14.4503 -4292.14 2821.06 17112.9 ENERGY: 1465 314.7099 574.8697 523.4979 3.6495 -9812.6881 269.9619 7.0939 0.0000 0.0000 -8118.9052 0.0000 -1972.8618 -1948.2512 49881.6000 -1972.8618 -1948.2512 BRACKET: 0.000725556 0.940606 -4292.14 -1.16763 2821.06 ENERGY: 1466 314.8227 574.8722 523.4754 3.6476 -9812.8094 269.9940 7.0971 0.0000 0.0000 -8118.9004 0.0000 -1973.1741 -1947.6760 49881.6000 -1973.1741 -1947.6760 BRACKET: 0.000466605 0.940606 -4292.14 -1.16763 280.974 ENERGY: 1467 314.7210 574.8699 523.4956 3.6493 -9812.7002 269.9651 7.0942 0.0000 0.0000 -8118.9051 0.0000 -1972.8915 -1948.1932 49881.6000 -1972.8915 -1948.1932 BRACKET: 0.000440709 0.940606 -4292.14 -1.16763 27.0402 ENERGY: 1468 314.7110 574.8698 523.4977 3.6495 -9812.6893 269.9622 7.0939 0.0000 0.0000 -8118.9052 0.0000 -1972.8649 -1948.2455 49881.6000 -1972.8649 -1948.2455 BRACKET: 2.87724e-06 0.00011212 -1.16763 1.65346 27.0402 ENERGY: 1469 314.7107 574.8698 523.4977 3.6495 -9812.6890 269.9621 7.0939 0.0000 0.0000 -8118.9052 0.0000 -1972.8639 -1948.2472 49881.6000 -1972.8639 -1948.2472 BRACKET: 2.67671e-06 0.00011212 0.798486 1.65346 27.0402 NEW SEARCH DIRECTION INITIAL STEP: 0.004096 GRADIENT TOLERANCE: 1.18401 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1470 313.0523 574.0370 522.8978 3.7002 -9816.2277 270.7747 7.1804 0.0000 0.0000 -8124.5852 0.0000 -1982.2565 -1943.8905 49881.6000 -1982.2565 -1943.8905 ENERGY: 1471 314.9641 574.4171 522.4186 3.8037 -9819.7769 271.8879 7.2681 0.0000 0.0000 -8125.0175 0.0000 -2014.9521 -1946.8029 49881.6000 -2014.9521 -1946.8029 ENERGY: 1472 329.4865 578.8243 521.8244 4.1707 -9826.8960 275.0306 7.4472 0.0000 0.0000 -8110.1122 0.0000 -2150.0612 -1974.2430 49881.6000 -2150.0612 -1974.2430 BRACKET: 0.00210524 14.9053 -4355.31 3125.56 18129.2 ENERGY: 1473 313.7318 574.1107 522.6040 3.7540 -9818.2942 271.3862 7.2314 0.0000 0.0000 -8125.4760 0.0000 -1998.4732 -1944.7144 49881.6000 -1998.4732 -1944.7144 BRACKET: 0.000701748 0.890812 -4355.31 0.494989 3125.56 NEW SEARCH DIRECTION INITIAL STEP: 0.004096 GRADIENT TOLERANCE: 1.14014 ENERGY: 1474 311.6919 572.5363 522.0726 3.8671 -9820.3052 271.6302 7.3255 0.0000 0.0000 -8131.1816 0.0000 -1992.3175 -1956.3124 49881.6000 -1992.3175 -1956.3124 ENERGY: 1475 312.8925 571.9867 521.6527 4.0231 -9822.3308 272.1431 7.4209 0.0000 0.0000 -8132.2117 0.0000 -2008.4288 -1974.7614 49881.6000 -2008.4288 -1974.7614 ENERGY: 1476 325.0372 573.9630 521.1476 4.4639 -9826.4324 273.9932 7.6155 0.0000 0.0000 -8120.2120 0.0000 -2107.4351 -2032.1940 49881.6000 -2107.4351 -2032.1940 BRACKET: 0.00211586 11.9997 -4776.08 1854.66 15183.3 ENERGY: 1477 312.2301 572.0372 521.7589 3.9752 -9821.7627 271.9723 7.3941 0.0000 0.0000 -8132.3948 0.0000 -2001.6795 -1968.9109 49881.6000 -2001.6795 -1968.9109 BRACKET: 0.000705286 1.2132 -4776.08 -1.30714 1854.66 ENERGY: 1478 312.2850 572.0286 521.7479 3.9798 -9821.8194 271.9884 7.3968 0.0000 0.0000 -8132.3929 0.0000 -2002.2755 -1969.4712 49881.6000 -2002.2755 -1969.4712 BRACKET: 0.000527737 1.2132 -4776.08 -1.30714 184.232 ENERGY: 1479 312.2355 572.0363 521.7578 3.9756 -9821.7683 271.9739 7.3944 0.0000 0.0000 -8132.3947 0.0000 -2001.7381 -1968.9666 49881.6000 -2001.7381 -1968.9666 BRACKET: 0.000509982 1.2132 -4776.08 -1.30714 17.2465 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1480 312.2307 572.0371 521.7588 3.9752 -9821.7632 271.9725 7.3942 0.0000 0.0000 -8132.3948 0.0000 -2001.6852 -1968.9163 49881.6000 -2001.6852 -1968.9163 BRACKET: 0.000508206 1.2132 -4776.08 -1.30714 0.548679 NEW SEARCH DIRECTION INITIAL STEP: 0.004096 GRADIENT TOLERANCE: 1.20495 ENERGY: 1481 311.1803 570.4926 521.3059 4.0894 -9824.8095 272.2222 7.4797 0.0000 0.0000 -8138.0393 0.0000 -1979.1826 -1960.7883 49881.6000 -1979.1826 -1960.7883 ENERGY: 1482 313.4566 570.1882 520.9702 4.2595 -9827.8769 272.7544 7.5663 0.0000 0.0000 -8138.6814 0.0000 -1980.0503 -1959.9453 49881.6000 -1980.0503 -1959.9453 ENERGY: 1483 328.0233 573.3111 520.6519 4.7639 -9834.0734 274.6907 7.7431 0.0000 0.0000 -8124.8894 0.0000 -2051.7667 -1979.9366 49881.6000 -2051.7667 -1979.9366 BRACKET: 0.00202773 13.7921 -4652.93 2757.99 17683.1 ENERGY: 1484 312.2213 570.1565 521.0814 4.1898 -9826.7341 272.5232 7.5340 0.0000 0.0000 -8139.0281 0.0000 -1977.0045 -1959.4150 49881.6000 -1977.0045 -1959.4150 BRACKET: 0.00067591 0.988742 -4652.93 -0.767604 2757.99 NEW SEARCH DIRECTION INITIAL STEP: 0.004096 GRADIENT TOLERANCE: 1.20095 ENERGY: 1485 311.9964 569.0622 520.6611 4.2410 -9830.2593 272.3395 7.6160 0.0000 0.0000 -8144.3431 0.0000 -2025.9006 -2003.8592 49881.6000 -2025.9006 -2003.8592 ENERGY: 1486 315.3459 569.4268 520.3628 4.3511 -9833.8082 272.4302 7.6993 0.0000 0.0000 -8144.1921 0.0000 -2098.3795 -2055.6266 49881.6000 -2098.3795 -2055.6266 BRACKET: 0.00133803 5.31496 -12009.5 -3866.36 4324.08 ENERGY: 1487 313.1321 569.0524 520.5049 4.2857 -9831.9346 272.3477 7.6552 0.0000 0.0000 -8144.9566 0.0000 -2057.2224 -2027.4226 49881.6000 -2057.2224 -2027.4226 BRACKET: 0.000669013 0.764573 -3866.36 -3.79703 4324.08 ENERGY: 1488 313.3085 569.0716 520.4892 4.2915 -9832.1215 272.3524 7.6596 0.0000 0.0000 -8144.9487 0.0000 -2061.0411 -2030.1497 49881.6000 -2061.0411 -2030.1497 BRACKET: 0.000351354 0.613594 -3866.36 -3.79703 428.27 ENERGY: 1489 313.1493 569.0542 520.5033 4.2862 -9831.9532 272.3481 7.6557 0.0000 0.0000 -8144.9564 0.0000 -2057.6001 -2027.6930 49881.6000 -2057.6001 -2027.6930 BRACKET: 0.000319588 0.613594 -3866.36 -3.79703 39.4019 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1490 313.1338 569.0526 520.5048 4.2857 -9831.9365 272.3477 7.6553 0.0000 0.0000 -8144.9566 0.0000 -2057.2604 -2027.4498 49881.6000 -2057.2604 -2027.4498 BRACKET: 3.52954e-06 0.000231362 -3.79703 0.522744 39.4019 NEW SEARCH DIRECTION INITIAL STEP: 0.002048 GRADIENT TOLERANCE: 0.998632 ENERGY: 1491 312.9253 567.6986 520.3116 4.1624 -9833.0633 272.2391 7.6941 0.0000 0.0000 -8148.0321 0.0000 -2061.2245 -2040.6710 49881.6000 -2061.2245 -2040.6710 ENERGY: 1492 313.3693 566.6542 520.1440 4.0557 -9834.2002 272.1870 7.7332 0.0000 0.0000 -8150.0567 0.0000 -2070.0784 -2055.4147 49881.6000 -2070.0784 -2055.4147 ENERGY: 1493 316.2161 565.4961 519.8855 3.8919 -9836.4926 272.2560 7.8121 0.0000 0.0000 -8150.9348 0.0000 -2102.3157 -2089.3246 49881.6000 -2102.3157 -2089.3246 ENERGY: 1494 329.7754 566.9143 519.6749 3.7614 -9841.1460 273.1126 7.9726 0.0000 0.0000 -8139.9348 0.0000 -2224.7103 -2174.6041 49881.6000 -2224.7103 -2174.6041 BRACKET: 0.0021662 11 -4141.79 1720.26 13537.4 ENERGY: 1495 315.1115 565.7067 519.9507 3.9330 -9835.8194 272.2116 7.7889 0.0000 0.0000 -8151.1169 0.0000 -2090.8762 -2078.7912 49881.6000 -2090.8762 -2078.7912 BRACKET: 0.000722067 1.06018 -4141.79 0.727082 1720.26 NEW SEARCH DIRECTION INITIAL STEP: 0.004096 GRADIENT TOLERANCE: 1.13792 ENERGY: 1496 314.0938 564.6676 519.7470 3.7380 -9838.4563 271.7938 7.8657 0.0000 0.0000 -8156.5503 0.0000 -2126.4643 -2069.6600 49881.6000 -2126.4643 -2069.6600 ENERGY: 1497 315.7500 564.8114 519.6582 3.6054 -9841.1411 271.6419 7.9433 0.0000 0.0000 -8157.7308 0.0000 -2183.5233 -2066.9298 49881.6000 -2183.5233 -2066.9298 ENERGY: 1498 327.1433 568.6615 519.8254 3.5306 -9846.6456 272.1814 8.1012 0.0000 0.0000 -8147.2022 0.0000 -2361.6986 -2080.2346 49881.6000 -2361.6986 -2080.2346 BRACKET: 0.00199204 10.5286 -4985.43 1442.01 14457.8 ENERGY: 1499 315.1462 564.6763 519.6681 3.6297 -9840.5360 271.6523 7.9258 0.0000 0.0000 -8157.8377 0.0000 -2168.8875 -2066.9932 49881.6000 -2168.8875 -2066.9932 BRACKET: 0.000664012 1.28733 -4985.43 -0.957589 1442.01 NEW SEARCH DIRECTION INITIAL STEP: 0.004096 GRADIENT TOLERANCE: 1.12891 Info: Benchmark time: 8 CPUs 0.171137 s/step 1.98075 days/ns 11104 kB memory TIMING: 1500 CPU: 285.125, 0.171139/step Wall: 285.125, 0.171139/step, 0.0237693 hours remaining, 11104 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1500 315.0446 562.5188 519.4941 3.5867 -9843.3704 271.6043 7.9948 0.0000 0.0000 -8163.1271 0.0000 -2168.3004 -2069.5923 49881.6000 -2168.3004 -2069.5923 WRITING COORDINATES TO DCD FILE AT STEP 1500 ENERGY: 1501 317.7838 561.4628 519.4315 3.5910 -9846.2479 271.8404 8.0648 0.0000 0.0000 -8164.0735 0.0000 -2189.1592 -2078.4983 49881.6000 -2189.1592 -2078.4983 ENERGY: 1502 331.8237 562.6546 519.6396 3.7418 -9852.1535 273.2154 8.2080 0.0000 0.0000 -8152.8703 0.0000 -2295.0926 -2115.0434 49881.6000 -2295.0926 -2115.0434 BRACKET: 0.00198122 11.2032 -4725.3 1858.56 15147.3 ENERGY: 1503 316.7224 561.6494 519.4379 3.5850 -9845.4305 271.7443 8.0450 0.0000 0.0000 -8164.2466 0.0000 -2181.0955 -2075.3430 49881.6000 -2181.0955 -2075.3430 BRACKET: 0.000660408 1.11944 -4725.3 -3.06048 1858.56 ENERGY: 1504 316.8183 561.6268 519.4368 3.5855 -9845.5125 271.7528 8.0470 0.0000 0.0000 -8164.2453 0.0000 -2181.8295 -2075.6403 49881.6000 -2181.8295 -2075.6403 BRACKET: 0.000492609 1.11944 -4725.3 -3.06048 182.98 ENERGY: 1505 316.7319 561.6471 519.4378 3.5851 -9845.4388 271.7451 8.0452 0.0000 0.0000 -8164.2467 0.0000 -2181.1689 -2075.3733 49881.6000 -2181.1689 -2075.3733 BRACKET: 1.86443e-05 0.00135062 -3.06048 15.5339 182.98 ENERGY: 1506 316.7308 561.6474 519.4378 3.5851 -9845.4379 271.7450 8.0452 0.0000 0.0000 -8164.2467 0.0000 -2181.1610 -2075.3701 49881.6000 -2181.1610 -2075.3701 BRACKET: 1.86443e-06 0.000106067 -3.06048 13.4982 15.5339 ENERGY: 1507 316.7300 561.6476 519.4378 3.5851 -9845.4372 271.7450 8.0451 0.0000 0.0000 -8164.2467 0.0000 -2181.1545 -2075.3675 49881.6000 -2181.1545 -2075.3675 BRACKET: 1.66042e-06 0.000110264 -3.06048 11.8414 13.4982 ENERGY: 1508 316.7292 561.6477 519.4378 3.5851 -9845.4365 271.7449 8.0451 0.0000 0.0000 -8164.2467 0.0000 -2181.1487 -2075.3652 49881.6000 -2181.1487 -2075.3652 BRACKET: 1.49437e-06 0.000111945 -3.06048 10.3502 11.8414 ENERGY: 1509 316.7285 561.6479 519.4378 3.5850 -9845.4359 271.7448 8.0451 0.0000 0.0000 -8164.2467 0.0000 -2181.1435 -2075.3631 49881.6000 -2181.1435 -2075.3631 BRACKET: 2.83931e-07 1.68097e-06 9.00824 10.3502 11.8414 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1510 316.7289 561.6478 519.4378 3.5851 -9845.4362 271.7449 8.0451 0.0000 0.0000 -8164.2467 0.0000 -2181.1462 -2075.3641 49881.6000 -2181.1462 -2075.3641 BRACKET: 1.34494e-07 1.33154e-06 9.00824 9.70521 10.3502 ENERGY: 1511 316.7288 561.6478 519.4378 3.5851 -9845.4362 271.7449 8.0451 0.0000 0.0000 -8164.2467 0.0000 -2181.1458 -2075.3640 49881.6000 -2181.1458 -2075.3640 BRACKET: 7.64301e-08 1.45879e-06 9.58762 9.70521 10.3502 ENERGY: 1512 316.7289 561.6478 519.4378 3.5851 -9845.4362 271.7449 8.0451 0.0000 0.0000 -8164.2467 0.0000 -2181.1462 -2075.3641 49881.6000 -2181.1462 -2075.3641 BRACKET: 6.58274e-08 2.0653e-06 9.69342 9.70521 10.3502 NEW SEARCH DIRECTION INITIAL STEP: 0.004096 GRADIENT TOLERANCE: 1.07309 ENERGY: 1513 315.6426 559.8302 519.2468 3.7085 -9848.4715 272.3315 8.1109 0.0000 0.0000 -8169.6010 0.0000 -2158.1697 -2084.8568 49881.6000 -2158.1697 -2084.8568 ENERGY: 1514 316.9669 558.8462 519.1688 3.9077 -9851.5541 273.1676 8.1777 0.0000 0.0000 -8171.3193 0.0000 -2155.3882 -2099.9631 49881.6000 -2155.3882 -2099.9631 ENERGY: 1515 326.8325 559.3846 519.3516 4.5304 -9857.8761 275.6365 8.3139 0.0000 0.0000 -8163.8264 0.0000 -2210.1974 -2146.7570 49881.6000 -2210.1974 -2146.7570 BRACKET: 0.00200359 7.49291 -5291.37 148.755 11087.5 ENERGY: 1516 316.7262 558.9070 519.1715 3.8844 -9851.2442 273.0725 8.1709 0.0000 0.0000 -8171.3117 0.0000 -2154.7653 -2098.2082 49881.6000 -2154.7653 -2098.2082 BRACKET: 0.00140251 7.49291 -395.682 148.755 11087.5 ENERGY: 1517 316.8961 558.8626 519.1694 3.9010 -9851.4663 273.1404 8.1758 0.0000 0.0000 -8171.3210 0.0000 -2155.1923 -2099.4609 49881.6000 -2155.1923 -2099.4609 BRACKET: 6.67863e-05 0.00925327 -395.682 -5.7311 148.755 ENERGY: 1518 316.9031 558.8609 519.1694 3.9017 -9851.4750 273.1431 8.1759 0.0000 0.0000 -8171.3209 0.0000 -2155.2104 -2099.5100 49881.6000 -2155.2104 -2099.5100 BRACKET: 4.97332e-05 0.00925327 -395.682 -5.7311 9.71561 ENERGY: 1519 316.8968 558.8624 519.1694 3.9011 -9851.4672 273.1406 8.1758 0.0000 0.0000 -8171.3210 0.0000 -2155.1942 -2099.4659 49881.6000 -2155.1942 -2099.4659 BRACKET: 1.89479e-06 0.000116961 -5.7311 -4.18637 9.71561 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1520 316.8975 558.8623 519.1694 3.9011 -9851.4678 273.1409 8.1758 0.0000 0.0000 -8171.3209 0.0000 -2155.1948 -2099.4692 49881.6000 -2155.1948 -2099.4692 BRACKET: 3.60011e-07 0.000115622 -5.7311 -4.18637 -2.79672 ENERGY: 1521 316.8969 558.8624 519.1694 3.9011 -9851.4672 273.1407 8.1758 0.0000 0.0000 -8171.3210 0.0000 -2155.1944 -2099.4663 49881.6000 -2155.1944 -2099.4663 BRACKET: 2.06533e-07 7.55505e-07 -5.7311 -4.18637 -4.04737 ENERGY: 1522 316.8968 558.8624 519.1694 3.9011 -9851.4672 273.1406 8.1758 0.0000 0.0000 -8171.3210 0.0000 -2155.1942 -2099.4659 49881.6000 -2155.1942 -2099.4659 BRACKET: 1.70532e-08 8.23417e-07 -4.18637 -4.17248 -4.04737 ENERGY: 1523 316.8969 558.8624 519.1694 3.9011 -9851.4672 273.1406 8.1758 0.0000 0.0000 -8171.3210 0.0000 -2155.1942 -2099.4660 49881.6000 -2155.1942 -2099.4660 BRACKET: 1.53478e-08 9.85223e-07 -4.17248 -4.15994 -4.04737 ENERGY: 1524 316.8969 558.8624 519.1694 3.9011 -9851.4672 273.1406 8.1758 0.0000 0.0000 -8171.3210 0.0000 -2155.1943 -2099.4660 49881.6000 -2155.1943 -2099.4660 BRACKET: 1.38131e-08 2.46936e-06 -4.15994 -4.14868 -4.04737 ENERGY: 1525 316.8969 558.8624 519.1694 3.9011 -9851.4672 273.1406 8.1758 0.0000 0.0000 -8171.3210 0.0000 -2155.1943 -2099.4660 49881.6000 -2155.1943 -2099.4660 BRACKET: 2.62448e-09 1.48413e-06 -4.15994 -4.14868 -4.13856 NEW SEARCH DIRECTION INITIAL STEP: 0.004096 GRADIENT TOLERANCE: 1.14986 ENERGY: 1526 315.3696 557.6000 519.1086 4.1571 -9854.1255 273.0632 8.2548 0.0000 0.0000 -8176.5722 0.0000 -2155.3774 -2129.6425 49881.6000 -2155.3774 -2129.6425 ENERGY: 1527 316.5807 557.3457 519.1607 4.4653 -9856.8420 273.2926 8.3349 0.0000 0.0000 -8177.6621 0.0000 -2177.0158 -2165.7663 49881.6000 -2177.0158 -2165.7663 ENERGY: 1528 327.2629 559.8711 519.6018 5.2388 -9862.4826 274.7189 8.4988 0.0000 0.0000 -8167.2903 0.0000 -2284.6545 -2255.7717 49881.6000 -2284.6545 -2255.7717 BRACKET: 0.00191071 10.3718 -4984.65 1553.03 14769 ENERGY: 1529 316.0440 557.3147 519.1381 4.3873 -9856.1895 273.2097 8.3157 0.0000 0.0000 -8177.7800 0.0000 -2169.9177 -2156.6287 49881.6000 -2169.9177 -2156.6287 BRACKET: 0.000636905 1.20785 -4984.65 -5.25404 1553.03 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1530 316.0907 557.3152 519.1400 4.3950 -9856.2544 273.2172 8.3177 0.0000 0.0000 -8177.7787 0.0000 -2170.5714 -2157.5259 49881.6000 -2170.5714 -2157.5259 BRACKET: 0.000500547 1.20785 -4984.65 -5.25404 150.474 ENERGY: 1531 316.0486 557.3147 519.1383 4.3880 -9856.1959 273.2104 8.3159 0.0000 0.0000 -8177.7800 0.0000 -2169.9824 -2156.7181 49881.6000 -2169.9824 -2156.7181 BRACKET: 0.000486911 1.20785 -4984.65 -5.25404 10.3173 ENERGY: 1532 316.0445 557.3147 519.1381 4.3874 -9856.1901 273.2097 8.3158 0.0000 0.0000 -8177.7800 0.0000 -2169.9242 -2156.6376 49881.6000 -2169.9242 -2156.6376 BRACKET: 1.51509e-06 3.73546e-05 -5.25404 -3.69688 10.3173 ENERGY: 1533 316.0449 557.3147 519.1381 4.3874 -9856.1907 273.2098 8.3158 0.0000 0.0000 -8177.7800 0.0000 -2169.9300 -2156.6457 49881.6000 -2169.9300 -2156.6457 BRACKET: 1.36358e-06 3.78045e-05 -3.69688 -2.29539 10.3173 ENERGY: 1534 316.0452 557.3147 519.1381 4.3875 -9856.1912 273.2099 8.3158 0.0000 0.0000 -8177.7800 0.0000 -2169.9353 -2156.6530 49881.6000 -2169.9353 -2156.6530 BRACKET: 1.22722e-06 3.99421e-05 -2.29539 -1.03407 10.3173 NEW SEARCH DIRECTION INITIAL STEP: 0.004096 GRADIENT TOLERANCE: 1.06589 ENERGY: 1535 315.0229 555.2898 519.0044 4.3946 -9858.2053 273.3764 8.3890 0.0000 0.0000 -8182.7282 0.0000 -2120.0730 -2121.3762 49881.6000 -2120.0730 -2121.3762 ENERGY: 1536 316.8147 554.1563 518.9747 4.4590 -9860.2920 273.7970 8.4632 0.0000 0.0000 -8183.6270 0.0000 -2090.6506 -2091.9476 49881.6000 -2090.6506 -2091.9476 ENERGY: 1537 328.8505 554.5623 519.2278 4.7569 -9864.6997 275.4484 8.6146 0.0000 0.0000 -8173.2392 0.0000 -2092.9545 -2050.3881 49881.6000 -2092.9545 -2050.3881 BRACKET: 0.00196213 10.3878 -4473.36 1719.3 14185.6 ENERGY: 1538 316.0346 554.3819 518.9725 4.4354 -9859.7053 273.6540 8.4425 0.0000 0.0000 -8183.7845 0.0000 -2096.7851 -2099.5480 49881.6000 -2096.7851 -2099.5480 BRACKET: 0.000654043 1.05629 -4473.36 -3.05819 1719.3 ENERGY: 1539 316.1028 554.3562 518.9724 4.4376 -9859.7639 273.6674 8.4446 0.0000 0.0000 -8183.7829 0.0000 -2096.1022 -2098.7691 49881.6000 -2096.1022 -2098.7691 BRACKET: 0.000490473 1.05629 -4473.36 -3.05819 169.102 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1540 316.0413 554.3793 518.9725 4.4356 -9859.7112 273.6554 8.4427 0.0000 0.0000 -8183.7845 0.0000 -2096.7168 -2099.4708 49881.6000 -2096.7168 -2099.4708 BRACKET: 1.81745e-05 0.00157883 -3.05819 14.1579 169.102 ENERGY: 1541 316.0403 554.3797 518.9725 4.4356 -9859.7104 273.6552 8.4427 0.0000 0.0000 -8183.7845 0.0000 -2096.7271 -2099.4824 49881.6000 -2096.7271 -2099.4824 BRACKET: 1.81745e-06 6.17761e-05 -3.05819 11.5889 14.1579 ENERGY: 1542 316.0396 554.3799 518.9725 4.4356 -9859.7099 273.6550 8.4426 0.0000 0.0000 -8183.7846 0.0000 -2096.7349 -2099.4910 49881.6000 -2096.7349 -2099.4910 BRACKET: 1.54625e-06 0.000181018 -3.05819 9.94486 11.5889 ENERGY: 1543 316.0391 554.3801 518.9725 4.4355 -9859.7095 273.6549 8.4426 0.0000 0.0000 -8183.7846 0.0000 -2096.7401 -2099.4969 49881.6000 -2096.7401 -2099.4969 BRACKET: 1.37241e-06 0.000182558 -3.05819 8.64481 9.94486 ENERGY: 1544 316.0387 554.3803 518.9725 4.4355 -9859.7091 273.6548 8.4426 0.0000 0.0000 -8183.7846 0.0000 -2096.7448 -2099.5022 49881.6000 -2096.7448 -2099.5022 BRACKET: 1.23517e-06 0.000184564 -3.05819 7.47469 8.64481 ENERGY: 1545 316.0383 554.3804 518.9725 4.4355 -9859.7088 273.6548 8.4426 0.0000 0.0000 -8183.7847 0.0000 -2096.7494 -2099.5073 49881.6000 -2096.7494 -2099.5073 BRACKET: 1.11166e-06 0.000231195 -3.05819 6.4212 7.47469 ENERGY: 1546 316.0379 554.3806 518.9725 4.4355 -9859.7085 273.6547 8.4426 0.0000 0.0000 -8183.7847 0.0000 -2096.7532 -2099.5116 49881.6000 -2096.7532 -2099.5116 BRACKET: 2.11215e-07 4.6631e-05 5.47347 6.4212 7.47469 ENERGY: 1547 316.0382 554.3805 518.9725 4.4355 -9859.7087 273.6547 8.4426 0.0000 0.0000 -8183.7847 0.0000 -2096.7501 -2099.5081 49881.6000 -2096.7501 -2099.5081 BRACKET: 1.29932e-07 4.6631e-05 6.24344 6.4212 7.47469 NEW SEARCH DIRECTION INITIAL STEP: 0.004096 GRADIENT TOLERANCE: 1.10076 ENERGY: 1548 315.3303 553.1610 518.8715 4.2978 -9862.5399 273.4491 8.5143 0.0000 0.0000 -8188.9161 0.0000 -2186.7880 -2168.2608 49881.6000 -2186.7880 -2168.2608 ENERGY: 1549 317.2079 552.6986 518.8732 4.2363 -9865.4564 273.5226 8.5871 0.0000 0.0000 -8190.3306 0.0000 -2297.4181 -2242.5697 49881.6000 -2297.4181 -2242.5697 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1550 328.7871 554.0562 519.1852 4.3423 -9871.5530 274.5560 8.7364 0.0000 0.0000 -8181.8898 0.0000 -2580.2252 -2407.5331 49881.6000 -2580.2252 -2407.5331 BRACKET: 0.00190335 8.44076 -5166.48 709.923 12637.1 ENERGY: 1551 316.8435 552.7142 518.8676 4.2396 -9865.0993 273.4985 8.5783 0.0000 0.0000 -8190.3576 0.0000 -2282.9647 -2233.3007 49881.6000 -2282.9647 -2233.3007 BRACKET: 0.00063445 1.44157 -5166.48 -2.1148 709.923 ENERGY: 1552 316.8782 552.7121 518.8681 4.2393 -9865.1347 273.5008 8.5792 0.0000 0.0000 -8190.3571 0.0000 -2284.3937 -2234.2211 49881.6000 -2284.3937 -2234.2211 BRACKET: 0.000565497 1.44157 -5166.48 -2.1148 69.0539 ENERGY: 1553 316.8470 552.7140 518.8676 4.2396 -9865.1029 273.4988 8.5784 0.0000 0.0000 -8190.3576 0.0000 -2283.1077 -2233.3930 49881.6000 -2283.1077 -2233.3930 BRACKET: 0.000558602 1.44157 -5166.48 -2.1148 5.00204 ENERGY: 1554 316.8440 552.7141 518.8676 4.2396 -9865.0998 273.4986 8.5783 0.0000 0.0000 -8190.3576 0.0000 -2282.9861 -2233.3145 49881.6000 -2282.9861 -2233.3145 BRACKET: 7.66137e-07 5.06064e-06 -2.1148 -1.05146 5.00204 NEW SEARCH DIRECTION INITIAL STEP: 0.004096 GRADIENT TOLERANCE: 1.18115 ENERGY: 1555 316.9867 550.5334 518.8275 4.0784 -9867.2072 272.7794 8.6428 0.0000 0.0000 -8195.3591 0.0000 -2261.0552 -2195.7340 49881.6000 -2261.0552 -2195.7340 ENERGY: 1556 320.2416 549.1945 518.8892 3.9692 -9869.4071 272.3751 8.7085 0.0000 0.0000 -8196.0290 0.0000 -2261.4479 -2164.2674 49881.6000 -2261.4479 -2164.2674 ENERGY: 1557 336.1427 549.0423 519.3176 3.9064 -9874.0943 272.5610 8.8434 0.0000 0.0000 -8184.2809 0.0000 -2328.9742 -2119.3182 49881.6000 -2328.9742 -2119.3182 BRACKET: 0.00181926 11.7481 -4683.04 2470.22 16934.2 ENERGY: 1558 318.7647 549.5619 518.8564 4.0011 -9868.6364 272.4785 8.6857 0.0000 0.0000 -8196.2882 0.0000 -2258.7909 -2174.4522 49881.6000 -2258.7909 -2174.4522 BRACKET: 0.000606421 0.929091 -4683.04 -5.28536 2470.22 ENERGY: 1559 318.8956 549.5207 518.8591 3.9976 -9868.7123 272.4664 8.6880 0.0000 0.0000 -8196.2849 0.0000 -2258.9305 -2173.3945 49881.6000 -2258.9305 -2173.3945 BRACKET: 0.000417857 0.929091 -4683.04 -5.28536 242.043 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1560 318.7776 549.5577 518.8566 4.0007 -9868.6442 272.4773 8.6859 0.0000 0.0000 -8196.2883 0.0000 -2258.8056 -2174.3479 49881.6000 -2258.8056 -2174.3479 BRACKET: 2.09516e-05 0.00332298 -5.28536 19.4443 242.043 ENERGY: 1561 318.7757 549.5583 518.8566 4.0008 -9868.6431 272.4775 8.6859 0.0000 0.0000 -8196.2883 0.0000 -2258.8036 -2174.3631 49881.6000 -2258.8036 -2174.3631 BRACKET: 2.09516e-06 0.000105119 -5.28536 15.8923 19.4443 ENERGY: 1562 318.7746 549.5587 518.8566 4.0008 -9868.6424 272.4776 8.6859 0.0000 0.0000 -8196.2883 0.0000 -2258.8024 -2174.3727 49881.6000 -2258.8024 -2174.3727 BRACKET: 1.79423e-06 0.000108064 -5.28536 13.6327 15.8923 ENERGY: 1563 318.7736 549.5590 518.8566 4.0008 -9868.6418 272.4777 8.6858 0.0000 0.0000 -8196.2883 0.0000 -2258.8013 -2174.3807 49881.6000 -2258.8013 -2174.3807 BRACKET: 1.60281e-06 0.000111001 -5.28536 11.7408 13.6327 ENERGY: 1564 318.7727 549.5593 518.8565 4.0009 -9868.6412 272.4777 8.6858 0.0000 0.0000 -8196.2883 0.0000 -2258.8004 -2174.3880 49881.6000 -2258.8004 -2174.3880 BRACKET: 1.44253e-06 0.000115177 -5.28536 10.0381 11.7408 ENERGY: 1565 318.7719 549.5596 518.8565 4.0009 -9868.6408 272.4778 8.6858 0.0000 0.0000 -8196.2883 0.0000 -2258.7995 -2174.3945 49881.6000 -2258.7995 -2174.3945 BRACKET: 2.7408e-07 4.1763e-06 8.50563 10.0381 11.7408 ENERGY: 1566 318.7725 549.5594 518.8565 4.0009 -9868.6412 272.4778 8.6858 0.0000 0.0000 -8196.2883 0.0000 -2258.8002 -2174.3892 49881.6000 -2258.8002 -2174.3892 BRACKET: 1.67575e-07 4.1763e-06 9.76282 10.0381 11.7408 ENERGY: 1567 318.7727 549.5593 518.8565 4.0009 -9868.6412 272.4777 8.6858 0.0000 0.0000 -8196.2883 0.0000 -2258.8004 -2174.3881 49881.6000 -2258.8004 -2174.3881 BRACKET: 1.46585e-07 4.1763e-06 10.0106 10.0381 11.7408 NEW SEARCH DIRECTION INITIAL STEP: 0.004096 GRADIENT TOLERANCE: 1.10305 ENERGY: 1568 317.8284 548.5840 518.8282 3.8818 -9870.7776 271.6892 8.7443 0.0000 0.0000 -8201.2218 0.0000 -2303.0762 -2216.6264 49881.6000 -2303.0762 -2216.6264 ENERGY: 1569 319.5194 548.4786 518.8986 3.8027 -9873.0072 271.1925 8.8037 0.0000 0.0000 -8202.3117 0.0000 -2368.3384 -2264.3018 49881.6000 -2368.3384 -2264.3018 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1570 330.8885 550.8894 519.3358 3.7647 -9877.7595 271.1184 8.9254 0.0000 0.0000 -8192.8373 0.0000 -2561.6992 -2375.7523 49881.6000 -2561.6992 -2375.7523 BRACKET: 0.00186292 9.4744 -4860.96 1348.87 13961.6 ENERGY: 1571 318.9272 548.4274 518.8749 3.8165 -9872.5155 271.2751 8.7907 0.0000 0.0000 -8202.4038 0.0000 -2352.3835 -2253.4913 49881.6000 -2352.3835 -2253.4913 BRACKET: 0.000620973 1.182 -4860.96 -4.71093 1348.87 ENERGY: 1572 318.9808 548.4307 518.8771 3.8150 -9872.5648 271.2662 8.7920 0.0000 0.0000 -8202.4031 0.0000 -2353.9377 -2254.5642 49881.6000 -2353.9377 -2254.5642 BRACKET: 0.000499543 1.182 -4860.96 -4.71093 130.54 ENERGY: 1573 318.9325 548.4277 518.8751 3.8163 -9872.5206 271.2742 8.7908 0.0000 0.0000 -8202.4040 0.0000 -2352.5409 -2253.6010 49881.6000 -2352.5409 -2253.6010 BRACKET: 1.34922e-05 0.000926005 -4.71093 8.81169 130.54 ENERGY: 1574 318.9319 548.4277 518.8751 3.8163 -9872.5202 271.2743 8.7908 0.0000 0.0000 -8202.4040 0.0000 -2352.5254 -2253.5903 49881.6000 -2352.5254 -2253.5903 BRACKET: 1.34922e-06 0.000261576 -4.71093 7.45945 8.81169 ENERGY: 1575 318.9315 548.4276 518.8751 3.8163 -9872.5197 271.2744 8.7908 0.0000 0.0000 -8202.4040 0.0000 -2352.5114 -2253.5806 49881.6000 -2352.5114 -2253.5806 BRACKET: 2.56351e-07 3.96226e-06 6.24248 7.45945 8.81169 ENERGY: 1576 318.9319 548.4277 518.8751 3.8163 -9872.5201 271.2743 8.7908 0.0000 0.0000 -8202.4040 0.0000 -2352.5240 -2253.5893 49881.6000 -2352.5240 -2253.5893 BRACKET: 1.47065e-07 1.52495e-06 7.3377 7.45945 8.81169 ENERGY: 1577 318.9319 548.4277 518.8751 3.8163 -9872.5202 271.2743 8.7908 0.0000 0.0000 -8202.4040 0.0000 -2352.5253 -2253.5902 49881.6000 -2352.5253 -2253.5902 BRACKET: 1.2143e-08 9.74755e-07 7.3377 7.44664 7.45945 ENERGY: 1578 318.9319 548.4277 518.8751 3.8163 -9872.5201 271.2743 8.7908 0.0000 0.0000 -8202.4040 0.0000 -2352.5252 -2253.5901 49881.6000 -2352.5252 -2253.5901 BRACKET: 1.08642e-08 1.63273e-06 7.3377 7.43571 7.44664 ENERGY: 1579 318.9319 548.4277 518.8751 3.8163 -9872.5201 271.2743 8.7908 0.0000 0.0000 -8202.4040 0.0000 -2352.5250 -2253.5900 49881.6000 -2352.5250 -2253.5900 BRACKET: 2.0642e-09 8.24548e-07 7.42592 7.43571 7.44664 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1580 318.9319 548.4277 518.8751 3.8163 -9872.5201 271.2743 8.7908 0.0000 0.0000 -8202.4040 0.0000 -2352.5251 -2253.5901 49881.6000 -2352.5251 -2253.5901 BRACKET: 9.77779e-10 8.4523e-07 7.42592 7.43472 7.43571 NEW SEARCH DIRECTION INITIAL STEP: 0.004096 GRADIENT TOLERANCE: 1.01601 ENERGY: 1581 318.5012 546.4076 518.8059 3.8477 -9874.2430 270.7074 8.8609 0.0000 0.0000 -8207.1122 0.0000 -2308.1051 -2234.9460 49881.6000 -2308.1051 -2234.9460 ENERGY: 1582 320.4106 545.2225 518.8365 3.9586 -9876.0625 270.4195 8.9322 0.0000 0.0000 -8208.2826 0.0000 -2283.0070 -2221.3494 49881.6000 -2283.0070 -2221.3494 ENERGY: 1583 331.2776 545.3612 519.1969 4.4225 -9879.9658 270.7070 9.0782 0.0000 0.0000 -8199.9225 0.0000 -2290.3557 -2208.8397 49881.6000 -2290.3557 -2208.8397 BRACKET: 0.0019147 8.36012 -4608.86 954.145 12177 ENERGY: 1584 319.9178 545.3660 518.8242 3.9340 -9875.7450 270.4488 8.9199 0.0000 0.0000 -8208.3344 0.0000 -2285.9403 -2223.3282 49881.6000 -2285.9403 -2223.3282 BRACKET: 0.000638233 1.22218 -4608.86 0.716042 954.145 NEW SEARCH DIRECTION INITIAL STEP: 0.004096 GRADIENT TOLERANCE: 1.0384 ENERGY: 1585 318.5369 544.9561 518.6719 4.1012 -9878.5247 270.1592 8.9913 0.0000 0.0000 -8213.1081 0.0000 -2277.4606 -2231.5550 49881.6000 -2277.4606 -2231.5550 ENERGY: 1586 319.4710 545.3036 518.6139 4.3178 -9881.3956 270.1506 9.0640 0.0000 0.0000 -8214.4746 0.0000 -2288.3188 -2244.6817 49881.6000 -2288.3188 -2244.6817 ENERGY: 1587 328.3286 548.2726 518.7818 4.9001 -9887.4311 271.0168 9.2131 0.0000 0.0000 -8206.9181 0.0000 -2368.0054 -2285.5377 49881.6000 -2368.0054 -2285.5377 BRACKET: 0.0018689 7.55651 -4930.6 544.544 11627.4 ENERGY: 1588 319.2732 545.2348 518.6154 4.2940 -9881.1041 270.1386 9.0567 0.0000 0.0000 -8214.4915 0.0000 -2286.3619 -2243.1478 49881.6000 -2286.3619 -2243.1478 BRACKET: 0.000622965 1.38339 -4930.6 -4.43225 544.544 ENERGY: 1589 319.2919 545.2413 518.6152 4.2963 -9881.1333 270.1397 9.0574 0.0000 0.0000 -8214.4913 0.0000 -2286.5491 -2243.2993 49881.6000 -2286.5491 -2243.2993 BRACKET: 0.000566898 1.38339 -4930.6 -4.43225 50.4454 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1590 319.2751 545.2354 518.6154 4.2942 -9881.1070 270.1387 9.0568 0.0000 0.0000 -8214.4914 0.0000 -2286.3802 -2243.1626 49881.6000 -2286.3802 -2243.1626 BRACKET: 0.000561292 1.38339 -4930.6 -4.43225 1.05616 ENERGY: 1591 319.2734 545.2348 518.6154 4.2940 -9881.1044 270.1386 9.0567 0.0000 0.0000 -8214.4915 0.0000 -2286.3637 -2243.1493 49881.6000 -2286.3637 -2243.1493 BRACKET: 0.000560731 1.38339 -4930.6 -4.43225 -3.88351 ENERGY: 1592 319.2732 545.2348 518.6154 4.2940 -9881.1042 270.1386 9.0567 0.0000 0.0000 -8214.4915 0.0000 -2286.3620 -2243.1480 49881.6000 -2286.3620 -2243.1480 BRACKET: 6.22965e-08 3.97707e-06 -4.43225 -4.37736 -3.88351 ENERGY: 1593 319.2732 545.2348 518.6154 4.2940 -9881.1042 270.1386 9.0567 0.0000 0.0000 -8214.4915 0.0000 -2286.3622 -2243.1481 49881.6000 -2286.3622 -2243.1481 BRACKET: 1.18363e-08 2.82617e-06 -4.43225 -4.37736 -4.32798 ENERGY: 1594 319.2732 545.2348 518.6154 4.2940 -9881.1042 270.1386 9.0567 0.0000 0.0000 -8214.4915 0.0000 -2286.3621 -2243.1480 49881.6000 -2286.3621 -2243.1480 BRACKET: 5.60669e-09 3.06537e-06 -4.37736 -4.37247 -4.32798 ENERGY: 1595 319.2732 545.2348 518.6154 4.2940 -9881.1042 270.1386 9.0567 0.0000 0.0000 -8214.4915 0.0000 -2286.3621 -2243.1480 49881.6000 -2286.3621 -2243.1480 BRACKET: 1.06527e-09 9.73143e-07 -4.37736 -4.37247 -4.36799 ENERGY: 1596 319.2732 545.2348 518.6154 4.2940 -9881.1042 270.1386 9.0567 0.0000 0.0000 -8214.4915 0.0000 -2286.3621 -2243.1480 49881.6000 -2286.3621 -2243.1480 BRACKET: 6.11129e-10 2.67391e-07 -4.37736 -4.37247 -4.37201 ENERGY: 1597 319.2732 545.2348 518.6154 4.2940 -9881.1042 270.1386 9.0567 0.0000 0.0000 -8214.4915 0.0000 -2286.3621 -2243.1480 49881.6000 -2286.3621 -2243.1480 BRACKET: 5.65715e-10 2.67391e-07 -4.37736 -4.37247 -4.37244 NEW SEARCH DIRECTION INITIAL STEP: 0.004096 GRADIENT TOLERANCE: 1.02237 ENERGY: 1598 317.9032 545.4213 518.4544 4.5302 -9884.2123 269.5722 9.1301 0.0000 0.0000 -8219.2009 0.0000 -2263.1006 -2222.5623 49881.6000 -2263.1006 -2222.5623 ENERGY: 1599 318.6646 546.4186 518.3857 4.8083 -9887.4216 269.3119 9.2047 0.0000 0.0000 -8220.6278 0.0000 -2258.6248 -2206.5037 49881.6000 -2258.6248 -2206.5037 TIMING: 1600 CPU: 302.229, 0.171037/step Wall: 302.229, 0.171037/step, 0.0190041 hours remaining, 11104 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1600 326.5888 550.8563 518.5267 5.4943 -9894.1441 269.7486 9.3570 0.0000 0.0000 -8213.5723 0.0000 -2305.7754 -2187.6594 49881.6000 -2305.7754 -2187.6594 BRACKET: 0.00186308 7.0555 -4941.13 351.611 11039.3 WRITING COORDINATES TO DCD FILE AT STEP 1600 ENERGY: 1601 318.4926 546.2823 518.3884 4.7786 -9887.0965 269.3240 9.1972 0.0000 0.0000 -8220.6334 0.0000 -2258.2323 -2207.9117 49881.6000 -2258.2323 -2207.9117 BRACKET: 0.000621025 1.4325 -4941.13 -178.631 351.611 ENERGY: 1602 318.5472 546.3265 518.3874 4.7884 -9887.2042 269.3196 9.1996 0.0000 0.0000 -8220.6355 0.0000 -2258.3442 -2207.4439 49881.6000 -2258.3442 -2207.4439 BRACKET: 6.21025e-05 0.0077193 -178.631 -3.2408 351.611 ENERGY: 1603 318.5585 546.3355 518.3872 4.7904 -9887.2258 269.3188 9.2001 0.0000 0.0000 -8220.6352 0.0000 -2258.3670 -2207.3474 49881.6000 -2258.3670 -2207.3474 BRACKET: 2.47005e-05 0.00204615 -178.631 -3.2408 32.2344 ENERGY: 1604 318.5483 546.3274 518.3874 4.7886 -9887.2063 269.3195 9.1997 0.0000 0.0000 -8220.6354 0.0000 -2258.3461 -2207.4339 49881.6000 -2258.3461 -2207.4339 BRACKET: 2.09603e-05 0.00204615 -178.631 -3.2408 0.307791 NEW SEARCH DIRECTION INITIAL STEP: 0.004096 GRADIENT TOLERANCE: 0.966355 ENERGY: 1605 316.7642 545.6078 518.1961 4.8574 -9889.2159 269.3989 9.2720 0.0000 0.0000 -8225.1195 0.0000 -2237.6658 -2213.7580 49881.6000 -2237.6658 -2213.7580 ENERGY: 1606 316.9955 545.7404 518.1008 4.9997 -9891.3349 269.7711 9.3454 0.0000 0.0000 -8226.3820 0.0000 -2234.7943 -2224.4258 49881.6000 -2234.7943 -2224.4258 ENERGY: 1607 323.5511 548.5587 518.1968 5.4973 -9895.8871 271.4512 9.4954 0.0000 0.0000 -8219.1366 0.0000 -2282.0021 -2258.2401 49881.6000 -2282.0021 -2258.2401 BRACKET: 0.00189234 7.24546 -4559.8 567.466 10957.7 ENERGY: 1608 316.8707 545.6839 518.1066 4.9804 -9891.0957 269.7152 9.3373 0.0000 0.0000 -8226.4016 0.0000 -2234.2417 -2223.0397 49881.6000 -2234.2417 -2223.0397 BRACKET: 0.000630778 1.28216 -4559.8 -0.459689 567.466 NEW SEARCH DIRECTION INITIAL STEP: 0.004096 GRADIENT TOLERANCE: 0.962377 ENERGY: 1609 316.4472 544.9073 518.0145 5.0495 -9894.2076 269.5852 9.4175 0.0000 0.0000 -8230.7865 0.0000 -2239.8481 -2223.5872 49881.6000 -2239.8481 -2223.5872 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1610 318.1592 544.9041 518.0136 5.1609 -9897.4208 269.7714 9.4988 0.0000 0.0000 -8231.9129 0.0000 -2262.7512 -2228.2015 49881.6000 -2262.7512 -2228.2015 ENERGY: 1611 328.0148 547.2223 518.2866 5.5110 -9904.1863 271.1617 9.6651 0.0000 0.0000 -8224.3248 0.0000 -2360.3521 -2249.4388 49881.6000 -2360.3521 -2249.4388 BRACKET: 0.00187177 7.58806 -4422.01 805.42 11406.7 ENERGY: 1612 317.7557 544.8541 518.0078 5.1409 -9896.9185 269.7215 9.4862 0.0000 0.0000 -8231.9524 0.0000 -2258.0936 -2227.2285 49881.6000 -2258.0936 -2227.2285 BRACKET: 0.000623924 1.1659 -4422.01 -3.26441 805.42 ENERGY: 1613 317.7937 544.8582 518.0083 5.1429 -9896.9685 269.7261 9.4875 0.0000 0.0000 -8231.9518 0.0000 -2258.5395 -2227.3204 49881.6000 -2258.5395 -2227.3204 BRACKET: 0.000537309 1.1659 -4422.01 -3.26441 77.5597 ENERGY: 1614 317.7595 544.8545 518.0078 5.1411 -9896.9235 269.7219 9.4863 0.0000 0.0000 -8231.9524 0.0000 -2258.1382 -2227.2379 49881.6000 -2258.1382 -2227.2379 BRACKET: 0.000528647 1.1659 -4422.01 -3.26441 4.81762 ENERGY: 1615 317.7568 544.8542 518.0078 5.1410 -9896.9199 269.7216 9.4862 0.0000 0.0000 -8231.9524 0.0000 -2258.1065 -2227.2312 49881.6000 -2258.1065 -2227.2312 BRACKET: 9.62394e-07 2.42998e-06 -3.26441 -0.919926 4.81762 NEW SEARCH DIRECTION INITIAL STEP: 0.004096 GRADIENT TOLERANCE: 1.01223 ENERGY: 1616 317.6083 543.9769 517.8236 5.0412 -9900.5103 270.0890 9.5648 0.0000 0.0000 -8236.4065 0.0000 -2274.8954 -2242.5972 49881.6000 -2274.8954 -2242.5972 ENERGY: 1617 319.6190 543.8934 517.7309 4.9720 -9904.2156 270.7896 9.6447 0.0000 0.0000 -8237.5661 0.0000 -2309.8234 -2262.1692 49881.6000 -2309.8234 -2262.1692 ENERGY: 1618 330.1636 546.1126 517.8190 4.9252 -9911.9693 273.2881 9.8082 0.0000 0.0000 -8229.8527 0.0000 -2433.4749 -2313.1656 49881.6000 -2433.4749 -2313.1656 BRACKET: 0.00180516 7.71336 -4667.74 829.587 12038.5 ENERGY: 1619 319.1781 543.8551 517.7390 4.9805 -9903.6492 270.6620 9.6326 0.0000 0.0000 -8237.6019 0.0000 -2303.3993 -2258.9474 49881.6000 -2303.3993 -2258.9474 BRACKET: 0.00060172 1.19534 -4667.74 -1.14676 829.587 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1620 319.2200 543.8582 517.7381 4.9796 -9903.7053 270.6744 9.6338 0.0000 0.0000 -8237.6013 0.0000 -2304.0192 -2259.2613 49881.6000 -2304.0192 -2259.2613 BRACKET: 0.000520232 1.19534 -4667.74 -1.14676 81.8662 ENERGY: 1621 319.1823 543.8554 517.7389 4.9804 -9903.6548 270.6632 9.6327 0.0000 0.0000 -8237.6018 0.0000 -2303.4609 -2258.9785 49881.6000 -2303.4609 -2258.9785 BRACKET: 0.000512083 1.19534 -4667.74 -1.14676 7.15446 ENERGY: 1622 319.1786 543.8552 517.7390 4.9805 -9903.6498 270.6621 9.6326 0.0000 0.0000 -8237.6019 0.0000 -2303.4055 -2258.9505 49881.6000 -2303.4055 -2258.9505 BRACKET: 9.05422e-07 4.91046e-05 -1.14676 -0.316705 7.15446 NEW SEARCH DIRECTION INITIAL STEP: 0.004096 GRADIENT TOLERANCE: 0.944663 ENERGY: 1623 318.9777 542.7131 517.4994 4.8858 -9907.1966 271.7216 9.7118 0.0000 0.0000 -8241.6871 0.0000 -2279.8140 -2232.8395 49881.6000 -2279.8140 -2232.8395 ENERGY: 1624 321.0658 542.4184 517.3516 4.8338 -9910.8427 273.1068 9.7922 0.0000 0.0000 -8242.2742 0.0000 -2273.5222 -2210.7778 49881.6000 -2273.5222 -2210.7778 ENERGY: 1625 332.1323 544.3702 517.3314 4.8575 -9918.4694 276.9608 9.9564 0.0000 0.0000 -8232.8609 0.0000 -2312.5286 -2178.3211 49881.6000 -2312.5286 -2178.3211 BRACKET: 0.00184933 9.41327 -3797.33 1887.45 13443.4 ENERGY: 1626 320.1179 542.4223 517.3906 4.8464 -9909.6186 272.6089 9.7653 0.0000 0.0000 -8242.4673 0.0000 -2273.6897 -2217.6585 49881.6000 -2273.6897 -2217.6585 BRACKET: 0.000616442 0.780224 -3797.33 -6.86496 1887.45 ENERGY: 1627 320.2013 542.4177 517.3862 4.8449 -9909.7412 272.6569 9.7680 0.0000 0.0000 -8242.4661 0.0000 -2273.5938 -2216.9572 49881.6000 -2273.5938 -2216.9572 BRACKET: 0.000432071 0.780224 -3797.33 -6.86496 182.331 ENERGY: 1628 320.1261 542.4218 517.3901 4.8462 -9909.6308 272.6137 9.7656 0.0000 0.0000 -8242.4673 0.0000 -2273.6786 -2217.5877 49881.6000 -2273.6786 -2217.5877 BRACKET: 0.000413634 0.780224 -3797.33 -6.86496 12.0504 ENERGY: 1629 320.1210 542.4221 517.3904 4.8463 -9909.6233 272.6107 9.7654 0.0000 0.0000 -8242.4673 0.0000 -2273.6854 -2217.6315 49881.6000 -2273.6854 -2217.6315 BRACKET: 0.000412365 0.780224 -3797.33 -6.86496 0.33956 NEW SEARCH DIRECTION INITIAL STEP: 0.004096 GRADIENT TOLERANCE: 0.875457 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1630 319.4438 541.1620 517.2204 4.8476 -9912.8645 273.9216 9.8488 0.0000 0.0000 -8246.4204 0.0000 -2287.5605 -2245.1254 49881.6000 -2287.5605 -2245.1254 ENERGY: 1631 320.9593 540.5453 517.1404 4.8874 -9916.1924 275.5329 9.9332 0.0000 0.0000 -8247.1939 0.0000 -2317.5963 -2276.2645 49881.6000 -2317.5963 -2276.2645 ENERGY: 1632 330.6071 541.2461 517.2507 5.0836 -9923.1267 279.7526 10.1051 0.0000 0.0000 -8239.0815 0.0000 -2425.7620 -2348.9287 49881.6000 -2425.7620 -2348.9287 BRACKET: 0.00189513 8.11238 -3746.22 1302.84 11592.5 ENERGY: 1633 320.3586 540.6426 517.1524 4.8735 -9915.3269 275.0877 9.9114 0.0000 0.0000 -8247.3008 0.0000 -2308.3217 -2267.9043 49881.6000 -2308.3217 -2267.9043 BRACKET: 0.000631708 0.880455 -3746.22 -3.39845 1302.84 ENERGY: 1634 320.4121 540.6310 517.1509 4.8748 -9915.4135 275.1312 9.9136 0.0000 0.0000 -8247.3000 0.0000 -2309.2041 -2268.7327 49881.6000 -2309.2041 -2268.7327 BRACKET: 0.000485169 0.880455 -3746.22 -3.39845 127.059 ENERGY: 1635 320.3639 540.6415 517.1522 4.8736 -9915.3354 275.0920 9.9116 0.0000 0.0000 -8247.3007 0.0000 -2308.4076 -2267.9851 49881.6000 -2308.4076 -2267.9851 BRACKET: 0.000470515 0.880455 -3746.22 -3.39845 9.64442 ENERGY: 1636 320.3591 540.6425 517.1524 4.8735 -9915.3278 275.0881 9.9114 0.0000 0.0000 -8247.3008 0.0000 -2308.3305 -2267.9125 49881.6000 -2308.3305 -2267.9125 BRACKET: 0.000469049 0.880455 -3746.22 -3.39845 -2.09409 ENERGY: 1637 320.3587 540.6426 517.1524 4.8735 -9915.3272 275.0878 9.9114 0.0000 0.0000 -8247.3008 0.0000 -2308.3241 -2267.9066 49881.6000 -2308.3241 -2267.9066 BRACKET: 0.000468931 0.880455 -3746.22 -3.39845 -3.04106 ENERGY: 1638 320.3586 540.6426 517.1524 4.8735 -9915.3270 275.0877 9.9114 0.0000 0.0000 -8247.3008 0.0000 -2308.3227 -2267.9052 49881.6000 -2308.3227 -2267.9052 BRACKET: 4.46123e-08 5.72232e-07 -3.39845 -3.25549 -3.04106 ENERGY: 1639 320.3587 540.6426 517.1524 4.8735 -9915.3270 275.0877 9.9114 0.0000 0.0000 -8247.3008 0.0000 -2308.3228 -2267.9053 49881.6000 -2308.3228 -2267.9053 BRACKET: 2.67654e-08 2.0041e-06 -3.25549 -3.23405 -3.04106 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1640 320.3587 540.6426 517.1524 4.8735 -9915.3271 275.0877 9.9114 0.0000 0.0000 -8247.3008 0.0000 -2308.3230 -2267.9055 49881.6000 -2308.3230 -2267.9055 BRACKET: 5.08543e-09 2.6739e-06 -3.25549 -3.23405 -3.21477 ENERGY: 1641 320.3587 540.6426 517.1524 4.8735 -9915.3270 275.0877 9.9114 0.0000 0.0000 -8247.3008 0.0000 -2308.3229 -2267.9054 49881.6000 -2308.3229 -2267.9054 BRACKET: 2.91743e-09 1.43187e-06 -3.25549 -3.23405 -3.23216 ENERGY: 1642 320.3587 540.6426 517.1524 4.8735 -9915.3270 275.0877 9.9114 0.0000 0.0000 -8247.3008 0.0000 -2308.3229 -2267.9053 49881.6000 -2308.3229 -2267.9053 BRACKET: 2.40889e-10 8.89129e-07 -3.23405 -3.23385 -3.23216 NEW SEARCH DIRECTION INITIAL STEP: 0.004096 GRADIENT TOLERANCE: 0.923537 ENERGY: 1643 319.3261 539.7798 517.0098 4.9027 -9919.2940 276.8155 9.9898 0.0000 0.0000 -8251.4704 0.0000 -2272.8373 -2232.4774 49881.6000 -2272.8373 -2232.4774 ENERGY: 1644 320.1417 539.6069 516.9684 4.9682 -9923.3505 278.8506 10.0691 0.0000 0.0000 -8252.7455 0.0000 -2254.2588 -2200.4929 49881.6000 -2254.2588 -2200.4929 ENERGY: 1645 327.3593 541.3316 517.1891 5.2075 -9931.7267 283.9318 10.2306 0.0000 0.0000 -8246.4768 0.0000 -2267.2686 -2146.1295 49881.6000 -2267.2686 -2146.1295 BRACKET: 0.00182193 6.26875 -4487.46 299.662 10069.1 ENERGY: 1646 319.9768 539.5931 516.9680 4.9600 -9922.9410 278.6327 10.0611 0.0000 0.0000 -8252.7492 0.0000 -2255.3616 -2203.5431 49881.6000 -2255.3616 -2203.5431 BRACKET: 0.000607308 1.27888 -4487.46 -181.336 299.662 ENERGY: 1647 320.0362 539.5974 516.9681 4.9630 -9923.0941 278.7137 10.0641 0.0000 0.0000 -8252.7516 0.0000 -2254.9331 -2202.4034 49881.6000 -2254.9331 -2202.4034 BRACKET: 6.07308e-05 0.00605713 -181.336 -1.79458 299.662 ENERGY: 1648 320.0464 539.5983 516.9681 4.9636 -9923.1193 278.7273 10.0646 0.0000 0.0000 -8252.7511 0.0000 -2254.8586 -2202.2076 49881.6000 -2254.8586 -2202.2076 BRACKET: 2.64836e-05 0.00232427 -181.336 -1.79458 28.3351 ENERGY: 1649 320.0372 539.5975 516.9681 4.9631 -9923.0963 278.7151 10.0642 0.0000 0.0000 -8252.7512 0.0000 -2254.9220 -2202.3802 49881.6000 -2254.9220 -2202.3802 BRACKET: 2.30589e-05 0.00232427 -181.336 -1.79458 1.21374 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1650 320.0363 539.5974 516.9681 4.9630 -9923.0944 278.7138 10.0641 0.0000 0.0000 -8252.7516 0.0000 -2254.9324 -2202.4015 49881.6000 -2254.9324 -2202.4015 BRACKET: 3.80525e-07 0.000413767 -1.79458 -1.49323 1.21374 ENERGY: 1651 320.0364 539.5975 516.9681 4.9630 -9923.0946 278.7140 10.0641 0.0000 0.0000 -8252.7516 0.0000 -2254.9318 -2202.3998 49881.6000 -2254.9318 -2202.3998 BRACKET: 3.42472e-07 0.000413825 -1.49323 -1.22199 1.21374 ENERGY: 1652 320.0364 539.5975 516.9681 4.9631 -9923.0948 278.7141 10.0641 0.0000 0.0000 -8252.7516 0.0000 -2254.9312 -2202.3983 49881.6000 -2254.9312 -2202.3983 BRACKET: 6.50697e-08 1.48209e-07 -1.49323 -1.22199 -0.977898 ENERGY: 1653 320.0364 539.5975 516.9681 4.9631 -9923.0946 278.7140 10.0641 0.0000 0.0000 -8252.7516 0.0000 -2254.9317 -2202.3996 49881.6000 -2254.9317 -2202.3996 BRACKET: 3.73701e-08 7.8682e-07 -1.49323 -1.22199 -1.19728 ENERGY: 1654 320.0364 539.5975 516.9681 4.9630 -9923.0946 278.7140 10.0641 0.0000 0.0000 -8252.7516 0.0000 -2254.9318 -2202.3998 49881.6000 -2254.9318 -2202.3998 BRACKET: 3.12287e-09 9.47583e-07 -1.22199 -1.21952 -1.19728 ENERGY: 1655 320.0364 539.5975 516.9681 4.9630 -9923.0946 278.7140 10.0641 0.0000 0.0000 -8252.7516 0.0000 -2254.9318 -2202.3998 49881.6000 -2254.9318 -2202.3998 BRACKET: 2.81058e-09 1.13156e-06 -1.21952 -1.21729 -1.19728 NEW SEARCH DIRECTION INITIAL STEP: 0.004096 GRADIENT TOLERANCE: 0.858439 ENERGY: 1656 318.8072 540.0132 516.9683 4.9792 -9927.7050 280.2220 10.1344 0.0000 0.0000 -8256.5808 0.0000 -2255.3868 -2180.1454 49881.6000 -2255.3868 -2180.1454 ENERGY: 1657 319.5462 541.1784 517.0631 5.0265 -9932.3916 282.0006 10.2056 0.0000 0.0000 -8257.3711 0.0000 -2272.2029 -2161.2854 49881.6000 -2272.2029 -2161.2854 ENERGY: 1658 326.9942 545.7642 517.5354 5.2144 -9941.9705 286.4195 10.3508 0.0000 0.0000 -8249.6920 0.0000 -2354.4695 -2133.1832 49881.6000 -2354.4695 -2133.1832 BRACKET: 0.00186975 7.67916 -3715.26 1192.11 11182.8 ENERGY: 1659 319.1858 540.8272 517.0315 5.0122 -9931.2489 281.5442 10.1883 0.0000 0.0000 -8257.4597 0.0000 -2266.6272 -2165.5452 49881.6000 -2266.6272 -2165.5452 BRACKET: 0.000623251 0.878855 -3715.26 -1.16994 1192.11 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1660 319.2167 540.8603 517.0344 5.0136 -9931.3631 281.5891 10.1900 0.0000 0.0000 -8257.4591 0.0000 -2267.1435 -2165.1122 49881.6000 -2267.1435 -2165.1122 BRACKET: 0.000487347 0.878855 -3715.26 -1.16994 118.018 ENERGY: 1661 319.1889 540.8305 517.0317 5.0124 -9931.2603 281.5487 10.1884 0.0000 0.0000 -8257.4597 0.0000 -2266.6782 -2165.5016 49881.6000 -2266.6782 -2165.5016 BRACKET: 0.000473757 0.878855 -3715.26 -1.16994 10.7484 ENERGY: 1662 319.1862 540.8276 517.0315 5.0122 -9931.2501 281.5447 10.1883 0.0000 0.0000 -8257.4597 0.0000 -2266.6328 -2165.5405 49881.6000 -2266.6328 -2165.5405 BRACKET: 1.51005e-06 8.50816e-06 -1.16994 0.126772 10.7484 NEW SEARCH DIRECTION INITIAL STEP: 0.004096 GRADIENT TOLERANCE: 0.776549 ENERGY: 1663 317.9438 539.9916 516.9920 4.9056 -9934.0361 282.7899 10.2529 0.0000 0.0000 -8261.1603 0.0000 -2197.8271 -2150.1072 49881.6000 -2197.8271 -2150.1072 ENERGY: 1664 318.3212 539.8974 517.0375 4.8337 -9936.8770 284.2484 10.3183 0.0000 0.0000 -8262.2206 0.0000 -2143.9893 -2137.7464 49881.6000 -2143.9893 -2137.7464 ENERGY: 1665 323.9405 541.9310 517.3826 4.7942 -9942.7288 287.8271 10.4514 0.0000 0.0000 -8256.4019 0.0000 -2081.1882 -2122.1619 49881.6000 -2081.1882 -2122.1619 BRACKET: 0.00193797 5.81865 -3681.86 403.976 8629.84 ENERGY: 1666 318.2106 539.8735 517.0291 4.8393 -9936.5899 284.0928 10.3117 0.0000 0.0000 -8262.2329 0.0000 -2148.6949 -2138.8400 49881.6000 -2148.6949 -2138.8400 BRACKET: 0.000645992 1.07259 -3681.86 -5.0505 403.976 ENERGY: 1667 318.2209 539.8756 517.0299 4.8387 -9936.6187 284.1083 10.3124 0.0000 0.0000 -8262.2330 0.0000 -2148.2191 -2138.7307 49881.6000 -2148.2191 -2138.7307 BRACKET: 6.45992e-05 0.0124169 -5.0505 35.8484 403.976 ENERGY: 1668 318.2174 539.8748 517.0296 4.8389 -9936.6088 284.1030 10.3121 0.0000 0.0000 -8262.2330 0.0000 -2148.3819 -2138.7681 49881.6000 -2148.3819 -2138.7681 BRACKET: 6.03508e-05 0.0124169 21.8492 35.8484 403.976 ENERGY: 1669 318.2192 539.8752 517.0298 4.8388 -9936.6139 284.1057 10.3123 0.0000 0.0000 -8262.2330 0.0000 -2148.2992 -2138.7494 49881.6000 -2148.2992 -2138.7494 BRACKET: 2.2115e-06 4.3531e-05 21.8492 28.9923 35.8484 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1670 318.2188 539.8751 517.0297 4.8388 -9936.6128 284.1051 10.3122 0.0000 0.0000 -8262.2330 0.0000 -2148.3171 -2138.7536 49881.6000 -2148.3171 -2138.7536 BRACKET: 1.12856e-06 4.92887e-05 21.8492 27.4594 28.9923 ENERGY: 1671 318.2185 539.8751 517.0297 4.8388 -9936.6122 284.1047 10.3122 0.0000 0.0000 -8262.2331 0.0000 -2148.3279 -2138.7561 49881.6000 -2148.3279 -2138.7561 BRACKET: 8.86422e-07 5.55241e-05 21.8492 26.5318 27.4594 ENERGY: 1672 318.2184 539.8751 517.0297 4.8388 -9936.6118 284.1045 10.3122 0.0000 0.0000 -8262.2331 0.0000 -2148.3350 -2138.7577 49881.6000 -2148.3350 -2138.7577 BRACKET: 2.43152e-07 6.23538e-06 25.92 26.5318 27.4594 ENERGY: 1673 318.2185 539.8751 517.0297 4.8388 -9936.6120 284.1046 10.3122 0.0000 0.0000 -8262.2331 0.0000 -2148.3311 -2138.7568 49881.6000 -2148.3311 -2138.7568 BRACKET: 9.66339e-08 5.05743e-07 25.92 26.2605 26.5318 ENERGY: 1674 318.2184 539.8751 517.0297 4.8388 -9936.6119 284.1046 10.3122 0.0000 0.0000 -8262.2331 0.0000 -2148.3325 -2138.7572 49881.6000 -2148.3325 -2138.7572 BRACKET: 5.37696e-08 2.04573e-06 25.92 26.1351 26.2605 ENERGY: 1675 318.2184 539.8751 517.0297 4.8388 -9936.6119 284.1046 10.3122 0.0000 0.0000 -8262.2331 0.0000 -2148.3329 -2138.7573 49881.6000 -2148.3329 -2138.7573 BRACKET: 3.39748e-08 2.43365e-06 25.92 26.1026 26.1351 NEW SEARCH DIRECTION INITIAL STEP: 0.004096 GRADIENT TOLERANCE: 0.930097 ENERGY: 1676 317.3294 539.6246 517.0009 4.7397 -9939.9779 284.6059 10.3872 0.0000 0.0000 -8266.2901 0.0000 -2118.9317 -2125.4903 49881.6000 -2118.9317 -2125.4903 ENERGY: 1677 317.9852 540.2425 517.0696 4.6756 -9943.4034 285.3532 10.4630 0.0000 0.0000 -8267.6143 0.0000 -2107.2476 -2115.4779 49881.6000 -2107.2476 -2115.4779 ENERGY: 1678 323.9721 544.0891 517.4987 4.6521 -9950.4347 287.6118 10.6169 0.0000 0.0000 -8261.9941 0.0000 -2136.9898 -2105.0935 49881.6000 -2136.9898 -2105.0935 BRACKET: 0.00174591 5.62015 -4620.92 78.8086 9614.23 ENERGY: 1679 317.8500 540.1416 517.0584 4.6804 -9943.0579 285.2672 10.4554 0.0000 0.0000 -8267.6049 0.0000 -2107.6165 -2116.3313 49881.6000 -2107.6165 -2116.3313 BRACKET: 0.00122214 5.62015 -392.586 78.8086 9614.23 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1680 317.9619 540.2253 517.0677 4.6763 -9943.3463 285.3389 10.4618 0.0000 0.0000 -8267.6144 0.0000 -2107.2945 -2115.6143 49881.6000 -2107.2945 -2115.6143 BRACKET: 5.8197e-05 0.00953944 -392.586 1.21812 78.8086 ENERGY: 1681 317.9502 540.2167 517.0667 4.6767 -9943.3174 285.3316 10.4611 0.0000 0.0000 -8267.6143 0.0000 -2107.3210 -2115.6847 49881.6000 -2107.3210 -2115.6847 BRACKET: 1.4438e-05 0.000189062 -38.1754 1.21812 78.8086 ENERGY: 1682 317.9607 540.2245 517.0676 4.6764 -9943.3434 285.3382 10.4617 0.0000 0.0000 -8267.6144 0.0000 -2107.2971 -2115.6213 49881.6000 -2107.2971 -2115.6213 BRACKET: 1.00621e-05 0.000189062 -2.72133 1.21812 78.8086 ENERGY: 1683 317.9616 540.2251 517.0677 4.6764 -9943.3457 285.3387 10.4617 0.0000 0.0000 -8267.6144 0.0000 -2107.2951 -2115.6157 49881.6000 -2107.2951 -2115.6157 BRACKET: 9.67848e-06 0.000189062 0.387324 1.21812 78.8086 NEW SEARCH DIRECTION INITIAL STEP: 0.004096 GRADIENT TOLERANCE: 0.884438 ENERGY: 1684 317.6684 539.9163 517.0337 4.5727 -9946.9520 285.7192 10.5358 0.0000 0.0000 -8271.5058 0.0000 -2105.0062 -2096.9713 49881.6000 -2105.0062 -2096.9713 ENERGY: 1685 318.8879 540.5437 517.0803 4.4989 -9950.6165 286.3371 10.6105 0.0000 0.0000 -8272.6582 0.0000 -2119.7506 -2081.3920 49881.6000 -2119.7506 -2081.3920 ENERGY: 1686 325.9102 544.6188 517.4150 4.4406 -9958.1325 288.3101 10.7619 0.0000 0.0000 -8266.6760 0.0000 -2200.3990 -2059.4014 49881.6000 -2200.3990 -2059.4014 BRACKET: 0.00178168 5.98223 -4251.53 366.24 9744.46 ENERGY: 1687 318.6977 540.4388 517.0720 4.5049 -9950.2471 286.2644 10.6030 0.0000 0.0000 -8272.6663 0.0000 -2117.5065 -2082.8092 49881.6000 -2117.5065 -2082.8092 BRACKET: 0.000593895 1.16047 -4251.53 -97.1478 366.24 ENERGY: 1688 318.7360 540.4598 517.0737 4.5036 -9950.3241 286.2793 10.6045 0.0000 0.0000 -8272.6670 0.0000 -2117.9609 -2082.5126 49881.6000 -2117.9609 -2082.5126 BRACKET: 5.93895e-05 0.00877701 -97.1478 -0.676714 366.24 NEW SEARCH DIRECTION INITIAL STEP: 0.004096 GRADIENT TOLERANCE: 0.862404 ENERGY: 1689 319.0433 539.2390 516.8648 4.4749 -9953.0941 286.3971 10.6760 0.0000 0.0000 -8276.3988 0.0000 -2101.8852 -2067.8849 49881.6000 -2101.8852 -2067.8849 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1690 320.9632 538.9039 516.7345 4.4812 -9955.9224 286.7573 10.7482 0.0000 0.0000 -8277.3342 0.0000 -2102.3773 -2056.4662 49881.6000 -2102.3773 -2056.4662 ENERGY: 1691 329.6623 540.8960 516.7093 4.5982 -9961.7652 288.2309 10.8946 0.0000 0.0000 -8270.7739 0.0000 -2153.0957 -2043.2345 49881.6000 -2153.0957 -2043.2345 BRACKET: 0.00178334 6.5603 -3930.28 776.925 10293.5 ENERGY: 1692 320.5346 538.8981 516.7506 4.4777 -9955.4526 286.6808 10.7362 0.0000 0.0000 -8277.3746 0.0000 -2101.1705 -2058.1502 49881.6000 -2101.1705 -2058.1502 BRACKET: 0.000594448 0.975713 -3930.28 -2.59291 776.925 ENERGY: 1693 320.5755 538.8976 516.7489 4.4780 -9955.4993 286.6881 10.7374 0.0000 0.0000 -8277.3737 0.0000 -2101.2685 -2057.9756 49881.6000 -2101.2685 -2057.9756 BRACKET: 0.000506028 0.975713 -3930.28 -2.59291 75.3279 ENERGY: 1694 320.5387 538.8981 516.7504 4.4778 -9955.4573 286.6815 10.7363 0.0000 0.0000 -8277.3745 0.0000 -2101.1804 -2058.1331 49881.6000 -2101.1804 -2058.1331 BRACKET: 0.000497186 0.975713 -3930.28 -2.59291 5.19909 ENERGY: 1695 320.5350 538.8981 516.7506 4.4777 -9955.4531 286.6809 10.7362 0.0000 0.0000 -8277.3746 0.0000 -2101.1715 -2058.1485 49881.6000 -2101.1715 -2058.1485 BRACKET: 0.000496302 0.975713 -3930.28 -2.59291 -1.81374 ENERGY: 1696 320.5347 538.8981 516.7506 4.4777 -9955.4527 286.6808 10.7362 0.0000 0.0000 -8277.3746 0.0000 -2101.1707 -2058.1498 49881.6000 -2101.1707 -2058.1498 BRACKET: 0.000496228 0.975713 -3930.28 -2.59291 -2.40099 ENERGY: 1697 320.5346 538.8981 516.7506 4.4777 -9955.4526 286.6808 10.7362 0.0000 0.0000 -8277.3746 0.0000 -2101.1705 -2058.1502 49881.6000 -2101.1705 -2058.1502 BRACKET: 2.4205e-08 2.64555e-06 -2.59291 -2.5737 -2.40099 ENERGY: 1698 320.5346 538.8981 516.7506 4.4777 -9955.4527 286.6808 10.7362 0.0000 0.0000 -8277.3746 0.0000 -2101.1705 -2058.1502 49881.6000 -2101.1705 -2058.1502 BRACKET: 4.59895e-09 1.20118e-06 -2.59291 -2.5737 -2.55646 ENERGY: 1699 320.5346 538.8981 516.7506 4.4777 -9955.4526 286.6808 10.7362 0.0000 0.0000 -8277.3746 0.0000 -2101.1705 -2058.1502 49881.6000 -2101.1705 -2058.1502 BRACKET: 2.63835e-09 6.39879e-07 -2.59291 -2.5737 -2.57198 TIMING: 1700 CPU: 319.397, 0.171679/step Wall: 319.397, 0.171679/step, 0.0143066 hours remaining, 11104 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1700 320.5346 538.8981 516.7506 4.4777 -9955.4526 286.6808 10.7362 0.0000 0.0000 -8277.3746 0.0000 -2101.1705 -2058.1502 49881.6000 -2101.1705 -2058.1502 BRACKET: 2.44229e-09 6.39879e-07 -2.59291 -2.5737 -2.57353 WRITING COORDINATES TO DCD FILE AT STEP 1700 ENERGY: 1701 320.5346 538.8981 516.7506 4.4777 -9955.4526 286.6808 10.7362 0.0000 0.0000 -8277.3746 0.0000 -2101.1705 -2058.1502 49881.6000 -2101.1705 -2058.1502 BRACKET: 2.42268e-09 6.39879e-07 -2.59291 -2.5737 -2.57372 NEW SEARCH DIRECTION INITIAL STEP: 0.004096 GRADIENT TOLERANCE: 0.886278 ENERGY: 1702 320.0275 538.1756 516.5865 4.5886 -9958.1641 286.7571 10.8078 0.0000 0.0000 -8281.2209 0.0000 -2141.3527 -2112.8529 49881.6000 -2141.3527 -2112.8529 ENERGY: 1703 321.0865 538.1916 516.4989 4.7267 -9960.9357 287.0822 10.8801 0.0000 0.0000 -8282.4697 0.0000 -2198.2847 -2170.7772 49881.6000 -2198.2847 -2170.7772 ENERGY: 1704 327.9346 540.4525 516.5524 5.0855 -9966.6430 288.5080 11.0267 0.0000 0.0000 -8277.0833 0.0000 -2362.1393 -2295.9607 49881.6000 -2362.1393 -2295.9607 BRACKET: 0.00174069 5.38637 -4393.5 99.0795 9217.78 ENERGY: 1705 320.9100 538.1567 516.5042 4.7117 -9960.6564 287.0383 10.8728 0.0000 0.0000 -8282.4627 0.0000 -2191.8445 -2164.8468 49881.6000 -2191.8445 -2164.8468 BRACKET: 0.00121848 5.38637 -351.692 99.0795 9217.78 ENERGY: 1706 321.0453 538.1831 516.5000 4.7233 -9960.8727 287.0720 10.8785 0.0000 0.0000 -8282.4705 0.0000 -2196.8175 -2169.4370 49881.6000 -2196.8175 -2169.4370 BRACKET: 5.80228e-05 0.00785003 -351.692 -2.73745 99.0795 ENERGY: 1707 321.0493 538.1839 516.4999 4.7236 -9960.8788 287.0730 10.8786 0.0000 0.0000 -8282.4703 0.0000 -2196.9617 -2169.5687 49881.6000 -2196.9617 -2169.5687 BRACKET: 4.62313e-05 0.00785003 -351.692 -2.73745 7.44451 ENERGY: 1708 321.0457 538.1832 516.5000 4.7233 -9960.8733 287.0721 10.8785 0.0000 0.0000 -8282.4705 0.0000 -2196.8321 -2169.4503 49881.6000 -2196.8321 -2169.4503 BRACKET: 4.50522e-05 0.00785003 -351.692 -2.73745 -1.71965 ENERGY: 1709 321.0453 538.1831 516.5000 4.7233 -9960.8728 287.0720 10.8785 0.0000 0.0000 -8282.4705 0.0000 -2196.8190 -2169.4383 49881.6000 -2196.8190 -2169.4383 BRACKET: 1.31017e-07 1.27366e-05 -2.73745 -2.63558 -1.71965 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1710 321.0453 538.1831 516.5000 4.7233 -9960.8728 287.0720 10.8785 0.0000 0.0000 -8282.4705 0.0000 -2196.8203 -2169.4395 49881.6000 -2196.8203 -2169.4395 BRACKET: 2.48933e-08 1.5046e-06 -2.73745 -2.63558 -2.54397 ENERGY: 1711 321.0453 538.1831 516.5000 4.7233 -9960.8728 287.0720 10.8785 0.0000 0.0000 -8282.4705 0.0000 -2196.8191 -2169.4384 49881.6000 -2196.8191 -2169.4384 BRACKET: 1.42809e-08 1.51931e-06 -2.73745 -2.63558 -2.62643 ENERGY: 1712 321.0453 538.1831 516.5000 4.7233 -9960.8728 287.0720 10.8785 0.0000 0.0000 -8282.4705 0.0000 -2196.8190 -2169.4383 49881.6000 -2196.8190 -2169.4383 BRACKET: 1.32196e-08 8.18909e-07 -2.73745 -2.63558 -2.63466 ENERGY: 1713 321.0453 538.1831 516.5000 4.7233 -9960.8728 287.0720 10.8785 0.0000 0.0000 -8282.4705 0.0000 -2196.8190 -2169.4383 49881.6000 -2196.8190 -2169.4383 BRACKET: 1.31135e-08 8.18909e-07 -2.73745 -2.63558 -2.63547 ENERGY: 1714 321.0453 538.1831 516.5000 4.7233 -9960.8728 287.0720 10.8785 0.0000 0.0000 -8282.4705 0.0000 -2196.8190 -2169.4383 49881.6000 -2196.8190 -2169.4383 BRACKET: 1.17915e-11 2.02541e-07 -2.63558 -2.63558 -2.63547 NEW SEARCH DIRECTION INITIAL STEP: 0.004096 GRADIENT TOLERANCE: 0.827742 ENERGY: 1715 319.6191 538.1416 516.3793 4.7842 -9963.1035 287.0426 10.9400 0.0000 0.0000 -8286.1967 0.0000 -2182.1658 -2131.8963 49881.6000 -2182.1658 -2131.8963 ENERGY: 1716 319.7486 538.6724 516.3315 4.8655 -9965.3861 287.2333 11.0020 0.0000 0.0000 -8287.5328 0.0000 -2183.0967 -2097.5688 49881.6000 -2183.0967 -2097.5688 ENERGY: 1717 324.7125 541.4511 516.4533 5.0880 -9970.1022 288.3012 11.1277 0.0000 0.0000 -8282.9684 0.0000 -2231.5839 -2038.3789 49881.6000 -2231.5839 -2038.3789 BRACKET: 0.00178309 4.56441 -4264.2 -232.333 7939.17 ENERGY: 1718 319.9617 538.8473 516.3306 4.8842 -9965.8486 287.2984 11.0145 0.0000 0.0000 -8287.5120 0.0000 -2185.1494 -2091.0859 49881.6000 -2185.1494 -2091.0859 BRACKET: 0.000713236 1.33614 -4264.2 -232.333 577.44 ENERGY: 1719 319.8029 538.7199 516.3309 4.8707 -9965.5176 287.2509 11.0056 0.0000 0.0000 -8287.5365 0.0000 -2183.6170 -2095.7070 49881.6000 -2183.6170 -2095.7070 BRACKET: 0.000118873 0.0245676 -232.333 -1.67878 577.44 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1720 319.8174 538.7321 516.3308 4.8721 -9965.5510 287.2555 11.0065 0.0000 0.0000 -8287.5367 0.0000 -2183.7596 -2095.2453 49881.6000 -2183.7596 -2095.2453 BRACKET: 8.49939e-05 0.0246863 -1.67878 56.2061 577.44 ENERGY: 1721 319.8116 538.7272 516.3309 4.8715 -9965.5377 287.2536 11.0061 0.0000 0.0000 -8287.5367 0.0000 -2183.7026 -2095.4306 49881.6000 -2183.7026 -2095.4306 BRACKET: 8.49939e-06 0.000185362 -1.67878 33.022 56.2061 ENERGY: 1722 319.8095 538.7255 516.3309 4.8713 -9965.5329 287.2530 11.0060 0.0000 0.0000 -8287.5367 0.0000 -2183.6825 -2095.4967 49881.6000 -2183.6825 -2095.4967 BRACKET: 5.09537e-06 0.000195916 -1.67878 24.7658 33.022 ENERGY: 1723 319.8084 538.7246 516.3309 4.8712 -9965.5304 287.2527 11.0059 0.0000 0.0000 -8287.5368 0.0000 -2183.6721 -2095.5317 49881.6000 -2183.6721 -2095.5317 BRACKET: 3.88313e-06 0.000212677 -1.67878 20.4124 24.7658 ENERGY: 1724 319.8078 538.7240 516.3309 4.8712 -9965.5289 287.2525 11.0059 0.0000 0.0000 -8287.5368 0.0000 -2183.6659 -2095.5528 49881.6000 -2183.6659 -2095.5528 BRACKET: 3.24387e-06 0.000220774 -1.67878 17.7899 20.4124 ENERGY: 1725 319.8073 538.7236 516.3309 4.8711 -9965.5277 287.2523 11.0058 0.0000 0.0000 -8287.5366 0.0000 -2183.6600 -2095.5672 49881.6000 -2183.6600 -2095.5672 BRACKET: 6.70963e-07 0.000119984 15.8446 17.7899 20.4124 ENERGY: 1726 319.8077 538.7240 516.3309 4.8712 -9965.5288 287.2524 11.0059 0.0000 0.0000 -8287.5368 0.0000 -2183.6654 -2095.5543 49881.6000 -2183.6654 -2095.5543 BRACKET: 4.13672e-07 8.09734e-06 17.5953 17.7899 20.4124 ENERGY: 1727 319.8077 538.7240 516.3309 4.8712 -9965.5289 287.2525 11.0059 0.0000 0.0000 -8287.5368 0.0000 -2183.6657 -2095.5532 49881.6000 -2183.6657 -2095.5532 BRACKET: 2.85879e-08 1.28707e-06 17.5953 17.7371 17.7899 NEW SEARCH DIRECTION INITIAL STEP: 0.004096 GRADIENT TOLERANCE: 0.875866 ENERGY: 1728 318.8510 538.9969 516.2784 4.9112 -9968.5423 287.1745 11.0721 0.0000 0.0000 -8291.2582 0.0000 -2228.4162 -2133.1595 49881.6000 -2228.4162 -2133.1595 ENERGY: 1729 319.6123 539.8102 516.3084 4.9871 -9971.5992 287.3197 11.1389 0.0000 0.0000 -8292.4225 0.0000 -2289.6143 -2174.3688 49881.6000 -2289.6143 -2174.3688 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1730 326.3398 543.0641 516.6155 5.2455 -9977.8280 288.3082 11.2743 0.0000 0.0000 -8286.9806 0.0000 -2461.1101 -2267.2948 49881.6000 -2461.1101 -2267.2948 BRACKET: 0.00171211 5.44196 -4286 214.971 9359.82 ENERGY: 1731 319.4586 539.7045 516.3017 4.9779 -9971.2926 287.2950 11.1322 0.0000 0.0000 -8292.4227 0.0000 -2282.7657 -2170.0973 49881.6000 -2282.7657 -2170.0973 BRACKET: 0.000570702 1.16447 -4286 -236.807 214.971 ENERGY: 1732 319.5323 539.7559 516.3049 4.9824 -9971.4444 287.3069 11.1355 0.0000 0.0000 -8292.4265 0.0000 -2286.1299 -2172.2063 49881.6000 -2286.1299 -2172.2063 BRACKET: 5.70702e-05 0.0039612 -236.807 -14.0064 214.971 ENERGY: 1733 319.5401 539.7613 516.3052 4.9829 -9971.4600 287.3082 11.1359 0.0000 0.0000 -8292.4265 0.0000 -2286.4776 -2172.4233 49881.6000 -2286.4776 -2172.4233 BRACKET: 2.89186e-05 0.00398 -14.0064 8.88557 214.971 ENERGY: 1734 319.5378 539.7597 516.3051 4.9827 -9971.4555 287.3078 11.1358 0.0000 0.0000 -8292.4265 0.0000 -2286.3772 -2172.3606 49881.6000 -2286.3772 -2172.3606 BRACKET: 2.89186e-06 2.32315e-05 -14.0064 2.27486 8.88557 ENERGY: 1735 319.5373 539.7594 516.3051 4.9827 -9971.4544 287.3077 11.1358 0.0000 0.0000 -8292.4265 0.0000 -2286.3525 -2172.3452 49881.6000 -2286.3525 -2172.3452 BRACKET: 1.04075e-06 4.43506e-06 0.646561 2.27486 8.88557 NEW SEARCH DIRECTION INITIAL STEP: 0.004096 GRADIENT TOLERANCE: 0.919031 ENERGY: 1736 318.6788 538.7068 516.1620 4.9742 -9973.0605 287.1253 11.2020 0.0000 0.0000 -8296.2115 0.0000 -2232.4886 -2172.0255 49881.6000 -2232.4886 -2172.0255 ENERGY: 1737 319.5103 538.2603 516.1015 4.9999 -9974.7004 287.1677 11.2688 0.0000 0.0000 -8297.3919 0.0000 -2195.7335 -2175.3562 49881.6000 -2195.7335 -2175.3562 ENERGY: 1738 326.2596 539.1871 516.2282 5.1541 -9978.0805 287.9587 11.4042 0.0000 0.0000 -8291.8886 0.0000 -2173.4081 -2192.7759 49881.6000 -2173.4081 -2192.7759 BRACKET: 0.00165977 5.50331 -4489.21 223.725 9752.32 ENERGY: 1739 319.3511 538.2777 516.1038 4.9958 -9974.5346 287.1532 11.2621 0.0000 0.0000 -8297.3909 0.0000 -2198.6369 -2174.8566 49881.6000 -2198.6369 -2174.8566 BRACKET: 0.00116184 5.50331 -248.59 223.725 9752.32 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1740 319.4341 538.2677 516.1025 4.9980 -9974.6239 287.1607 11.2656 0.0000 0.0000 -8297.3954 0.0000 -2197.0706 -2175.1267 49881.6000 -2197.0706 -2175.1267 BRACKET: 5.53257e-05 0.0044914 -248.59 3.92746 223.725 ENERGY: 1741 319.4256 538.2686 516.1026 4.9978 -9974.6148 287.1599 11.2653 0.0000 0.0000 -8297.3952 0.0000 -2197.2234 -2175.0975 49881.6000 -2197.2234 -2175.0975 BRACKET: 2.86997e-05 0.00356741 -21.3285 3.92746 223.725 ENERGY: 1742 319.4332 538.2677 516.1025 4.9980 -9974.6231 287.1606 11.2656 0.0000 0.0000 -8297.3954 0.0000 -2197.0860 -2175.1240 49881.6000 -2197.0860 -2175.1240 BRACKET: 2.60371e-05 0.00356741 1.40194 3.92746 223.725 ENERGY: 1743 319.4339 538.2677 516.1025 4.9980 -9974.6238 287.1607 11.2656 0.0000 0.0000 -8297.3954 0.0000 -2197.0732 -2175.1263 49881.6000 -2197.0732 -2175.1263 BRACKET: 2.95844e-07 3.63823e-06 1.40194 3.50508 3.92746 ENERGY: 1744 319.4339 538.2677 516.1025 4.9980 -9974.6237 287.1607 11.2656 0.0000 0.0000 -8297.3954 0.0000 -2197.0745 -2175.1261 49881.6000 -2197.0745 -2175.1261 BRACKET: 2.46366e-07 3.71881e-06 1.40194 3.2947 3.50508 ENERGY: 1745 319.4338 538.2677 516.1025 4.9980 -9974.6237 287.1607 11.2656 0.0000 0.0000 -8297.3954 0.0000 -2197.0756 -2175.1259 49881.6000 -2197.0756 -2175.1259 BRACKET: 2.21729e-07 5.71777e-06 1.40194 3.10541 3.2947 ENERGY: 1746 319.4337 538.2677 516.1025 4.9980 -9974.6236 287.1607 11.2656 0.0000 0.0000 -8297.3954 0.0000 -2197.0767 -2175.1257 49881.6000 -2197.0767 -2175.1257 BRACKET: 4.21286e-08 1.99896e-06 2.93512 3.10541 3.2947 ENERGY: 1747 319.4338 538.2677 516.1025 4.9980 -9974.6237 287.1607 11.2656 0.0000 0.0000 -8297.3954 0.0000 -2197.0757 -2175.1259 49881.6000 -2197.0757 -2175.1259 BRACKET: 2.41685e-08 3.61491e-06 3.08838 3.10541 3.2947 ENERGY: 1748 319.4338 538.2677 516.1025 4.9980 -9974.6237 287.1607 11.2656 0.0000 0.0000 -8297.3954 0.0000 -2197.0756 -2175.1259 49881.6000 -2197.0756 -2175.1259 BRACKET: 2.23725e-08 1.99896e-06 3.10373 3.10541 3.2947 NEW SEARCH DIRECTION INITIAL STEP: 0.004096 GRADIENT TOLERANCE: 0.868581 ENERGY: 1749 317.8450 538.3300 515.9203 4.9762 -9975.8308 286.3343 11.3241 0.0000 0.0000 -8301.1008 0.0000 -2201.3869 -2193.7089 49881.6000 -2201.3869 -2193.7089 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1750 317.7632 538.9811 515.8172 4.9805 -9977.0678 285.7208 11.3831 0.0000 0.0000 -8302.4219 0.0000 -2221.7906 -2215.5827 49881.6000 -2221.7906 -2215.5827 ENERGY: 1751 322.1486 542.0526 515.8473 5.0675 -9979.6192 285.1689 11.5025 0.0000 0.0000 -8297.8318 0.0000 -2310.5570 -2268.8325 49881.6000 -2310.5570 -2268.8325 BRACKET: 0.00169227 4.59008 -4460.47 -216.022 8391.46 ENERGY: 1752 317.9280 539.1820 515.8060 4.9845 -9977.3192 285.6244 11.3950 0.0000 0.0000 -8302.3993 0.0000 -2227.8022 -2220.3515 49881.6000 -2227.8022 -2220.3515 BRACKET: 0.000676907 1.32111 -4460.47 -216.022 636.515 ENERGY: 1753 317.8001 539.0309 515.8140 4.9814 -9977.1331 285.6950 11.3862 0.0000 0.0000 -8302.4255 0.0000 -2223.2897 -2216.8087 49881.6000 -2223.2897 -2216.8087 BRACKET: 0.000112818 0.0261552 -216.022 4.93159 636.515 ENERGY: 1754 317.7963 539.0258 515.8143 4.9813 -9977.1265 285.6976 11.3859 0.0000 0.0000 -8302.4254 0.0000 -2223.1377 -2216.6855 49881.6000 -2223.1377 -2216.6855 BRACKET: 8.6488e-05 0.0261552 -17.168 4.93159 636.515 ENERGY: 1755 317.7997 539.0304 515.8140 4.9814 -9977.1324 285.6952 11.3862 0.0000 0.0000 -8302.4255 0.0000 -2223.2745 -2216.7964 49881.6000 -2223.2745 -2216.7964 BRACKET: 2.92553e-06 7.56651e-05 -17.168 2.72165 4.93159 ENERGY: 1756 317.7994 539.0299 515.8140 4.9814 -9977.1318 285.6955 11.3861 0.0000 0.0000 -8302.4255 0.0000 -2223.2609 -2216.7854 49881.6000 -2223.2609 -2216.7854 BRACKET: 5.55851e-07 1.11781e-06 0.732767 2.72165 4.93159 NEW SEARCH DIRECTION INITIAL STEP: 0.004096 GRADIENT TOLERANCE: 0.947833 ENERGY: 1757 317.6732 538.4113 515.6990 4.9870 -9979.0365 284.6248 11.4471 0.0000 0.0000 -8306.1942 0.0000 -2221.1348 -2201.7315 49881.6000 -2221.1348 -2201.7315 ENERGY: 1758 319.1411 538.4862 515.6695 5.0127 -9980.9726 283.7994 11.5085 0.0000 0.0000 -8307.3552 0.0000 -2236.3338 -2189.9905 49881.6000 -2236.3338 -2189.9905 ENERGY: 1759 326.8984 540.7185 515.8667 5.1256 -9984.9259 282.9372 11.6327 0.0000 0.0000 -8301.7467 0.0000 -2318.2732 -2175.9417 49881.6000 -2318.2732 -2175.9417 BRACKET: 0.00160465 5.60852 -4610.37 286.589 10246.8 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1760 318.9224 538.4475 515.6686 5.0092 -9980.7787 283.8705 11.5023 0.0000 0.0000 -8307.3581 0.0000 -2234.0481 -2191.0299 49881.6000 -2234.0481 -2191.0299 BRACKET: 0.000534882 1.16399 -4610.37 -204.981 286.589 ENERGY: 1761 319.0068 538.4619 515.6689 5.0106 -9980.8552 283.8421 11.5047 0.0000 0.0000 -8307.3601 0.0000 -2234.9293 -2190.6157 49881.6000 -2234.9293 -2190.6157 BRACKET: 5.34882e-05 0.00488136 -204.981 -11.0262 286.589 ENERGY: 1762 319.0200 538.4642 515.6689 5.0108 -9980.8670 283.8378 11.5051 0.0000 0.0000 -8307.3601 0.0000 -2235.0678 -2190.5537 49881.6000 -2235.0678 -2190.5537 BRACKET: 3.23775e-05 0.00491819 -11.0262 18.7287 286.589 ENERGY: 1763 319.0159 538.4635 515.6689 5.0107 -9980.8633 283.8392 11.5050 0.0000 0.0000 -8307.3602 0.0000 -2235.0248 -2190.5731 49881.6000 -2235.0248 -2190.5731 BRACKET: 3.23775e-06 5.4141e-05 -11.0262 9.47351 18.7287 ENERGY: 1764 319.0146 538.4633 515.6689 5.0107 -9980.8622 283.8396 11.5050 0.0000 0.0000 -8307.3602 0.0000 -2235.0115 -2190.5792 49881.6000 -2235.0115 -2190.5792 BRACKET: 2.23064e-06 5.50698e-05 -11.0262 6.59607 9.47351 ENERGY: 1765 319.0138 538.4632 515.6689 5.0107 -9980.8615 283.8398 11.5049 0.0000 0.0000 -8307.3602 0.0000 -2235.0033 -2190.5829 49881.6000 -2235.0033 -2190.5829 BRACKET: 1.91753e-06 5.71572e-05 -11.0262 4.83398 6.59607 ENERGY: 1766 319.0131 538.4630 515.6689 5.0107 -9980.8609 283.8401 11.5049 0.0000 0.0000 -8307.3602 0.0000 -2234.9960 -2190.5862 49881.6000 -2234.9960 -2190.5862 BRACKET: 1.72578e-06 5.73685e-05 -11.0262 3.24806 4.83398 ENERGY: 1767 319.0125 538.4629 515.6689 5.0107 -9980.8603 283.8403 11.5049 0.0000 0.0000 -8307.3602 0.0000 -2234.9893 -2190.5892 49881.6000 -2234.9893 -2190.5892 BRACKET: 3.27897e-07 8.41163e-07 1.82075 3.24806 4.83398 ENERGY: 1768 319.0130 538.4630 515.6689 5.0107 -9980.8608 283.8401 11.5049 0.0000 0.0000 -8307.3602 0.0000 -2234.9947 -2190.5868 49881.6000 -2234.9947 -2190.5868 BRACKET: 2.01692e-07 2.29719e-06 2.98048 3.24806 4.83398 ENERGY: 1769 319.0131 538.4630 515.6689 5.0107 -9980.8609 283.8401 11.5049 0.0000 0.0000 -8307.3602 0.0000 -2234.9958 -2190.5863 49881.6000 -2234.9958 -2190.5863 BRACKET: 2.91149e-08 2.30506e-06 2.98048 3.22132 3.24806 NEW SEARCH DIRECTION INITIAL STEP: 0.004096 GRADIENT TOLERANCE: 0.864207 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1770 319.1087 537.2008 515.5707 4.9983 -9982.1048 282.6923 11.5637 0.0000 0.0000 -8310.9703 0.0000 -2252.6373 -2214.4555 49881.6000 -2252.6373 -2214.4555 ENERGY: 1771 320.6493 536.5375 515.5551 5.0288 -9983.3841 281.7964 11.6230 0.0000 0.0000 -8312.1939 0.0000 -2285.9745 -2241.0850 49881.6000 -2285.9745 -2241.0850 ENERGY: 1772 328.0915 537.0081 515.7715 5.2170 -9986.0335 280.8106 11.7430 0.0000 0.0000 -8307.3917 0.0000 -2399.2704 -2302.1100 49881.6000 -2399.2704 -2302.1100 BRACKET: 0.00166734 4.80214 -4350.26 -38.4327 8710.52 ENERGY: 1773 321.1312 536.4767 515.5619 5.0400 -9983.6435 281.6485 11.6349 0.0000 0.0000 -8312.1503 0.0000 -2294.5123 -2246.7280 49881.6000 -2294.5123 -2246.7280 BRACKET: 0.000666934 1.22356 -4350.26 -38.4327 827.757 ENERGY: 1774 320.6949 536.5303 515.5556 5.0299 -9983.4101 281.7812 11.6242 0.0000 0.0000 -8312.1940 0.0000 -2286.8018 -2241.6462 49881.6000 -2286.8018 -2241.6462 BRACKET: 0.000111156 0.0437322 -38.4327 48.1152 827.757 ENERGY: 1775 320.6765 536.5332 515.5554 5.0294 -9983.3995 281.7873 11.6237 0.0000 0.0000 -8312.1939 0.0000 -2286.4667 -2241.4188 49881.6000 -2286.4667 -2241.4188 BRACKET: 0.000104514 0.0437322 13.28 48.1152 827.757 ENERGY: 1776 320.6880 536.5314 515.5555 5.0297 -9983.4062 281.7835 11.6240 0.0000 0.0000 -8312.1941 0.0000 -2286.6775 -2241.5622 49881.6000 -2286.6775 -2241.5622 BRACKET: 4.47394e-06 0.000143821 13.28 35.1213 48.1152 ENERGY: 1777 320.6857 536.5318 515.5555 5.0296 -9983.4049 281.7842 11.6239 0.0000 0.0000 -8312.1941 0.0000 -2286.6348 -2241.5333 49881.6000 -2286.6348 -2241.5333 BRACKET: 2.23891e-06 7.05102e-05 30.6807 35.1213 48.1152 ENERGY: 1778 320.6870 536.5316 515.5555 5.0297 -9983.4056 281.7838 11.6240 0.0000 0.0000 -8312.1941 0.0000 -2286.6585 -2241.5493 49881.6000 -2286.6585 -2241.5493 BRACKET: 1.92162e-06 7.05102e-05 33.1513 35.1213 48.1152 ENERGY: 1779 320.6878 536.5314 515.5555 5.0297 -9983.4061 281.7835 11.6240 0.0000 0.0000 -8312.1941 0.0000 -2286.6728 -2241.5590 49881.6000 -2286.6728 -2241.5590 BRACKET: 2.52938e-07 1.14032e-05 33.1513 34.6278 35.1213 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1780 320.6876 536.5315 515.5555 5.0297 -9983.4060 281.7836 11.6240 0.0000 0.0000 -8312.1941 0.0000 -2286.6702 -2241.5572 49881.6000 -2286.6702 -2241.5572 BRACKET: 9.79997e-08 2.55807e-06 34.3582 34.6278 35.1213 ENERGY: 1781 320.6877 536.5314 515.5555 5.0297 -9983.4060 281.7836 11.6240 0.0000 0.0000 -8312.1941 0.0000 -2286.6717 -2241.5583 49881.6000 -2286.6717 -2241.5583 BRACKET: 3.46283e-08 3.38208e-07 34.3582 34.5216 34.6278 ENERGY: 1782 320.6877 536.5315 515.5555 5.0297 -9983.4060 281.7836 11.6240 0.0000 0.0000 -8312.1941 0.0000 -2286.6712 -2241.5579 49881.6000 -2286.6712 -2241.5579 BRACKET: 2.07952e-08 1.90197e-06 34.466 34.5216 34.6278 NEW SEARCH DIRECTION INITIAL STEP: 0.004096 GRADIENT TOLERANCE: 0.739156 ENERGY: 1783 319.6087 536.2509 515.4610 5.0788 -9984.1901 280.5820 11.6829 0.0000 0.0000 -8315.5260 0.0000 -2306.9760 -2263.9182 49881.6000 -2306.9760 -2263.9182 ENERGY: 1784 319.7877 536.5188 515.4313 5.1557 -9985.0084 279.6089 11.7422 0.0000 0.0000 -8316.7638 0.0000 -2340.6470 -2288.6322 49881.6000 -2340.6470 -2288.6322 ENERGY: 1785 323.9225 538.7064 515.5664 5.3940 -9986.7366 278.3868 11.8620 0.0000 0.0000 -8312.8986 0.0000 -2447.7323 -2344.7306 49881.6000 -2447.7323 -2344.7306 BRACKET: 0.00177789 3.86518 -3857.71 -313.186 6853.56 ENERGY: 1786 319.9744 536.6383 515.4332 5.1744 -9985.1753 279.4425 11.7541 0.0000 0.0000 -8316.7585 0.0000 -2348.9719 -2293.8435 49881.6000 -2348.9719 -2293.8435 BRACKET: 0.000711158 1.23787 -3857.71 -313.186 398.016 ENERGY: 1787 319.8632 536.5683 515.4318 5.1637 -9985.0828 279.5350 11.7474 0.0000 0.0000 -8316.7734 0.0000 -2344.2375 -2290.9158 49881.6000 -2344.2375 -2290.9158 BRACKET: 0.000118526 0.0149229 -313.186 -2.28506 398.016 ENERGY: 1788 319.8736 536.5750 515.4319 5.1648 -9985.0921 279.5256 11.7481 0.0000 0.0000 -8316.7732 0.0000 -2344.7041 -2291.2082 49881.6000 -2344.7041 -2291.2082 BRACKET: 5.85e-05 0.00959964 -313.186 -2.28506 37.7133 ENERGY: 1789 319.8642 536.5690 515.4318 5.1638 -9985.0837 279.5340 11.7475 0.0000 0.0000 -8316.7734 0.0000 -2344.2842 -2290.9451 49881.6000 -2344.2842 -2290.9451 BRACKET: 6.66958e-06 0.000215376 -2.28506 1.71648 37.7133 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1790 319.8640 536.5689 515.4318 5.1638 -9985.0836 279.5342 11.7474 0.0000 0.0000 -8316.7734 0.0000 -2344.2766 -2290.9404 49881.6000 -2344.2766 -2290.9404 BRACKET: 6.11166e-06 0.000215376 1.06231 1.71648 37.7133 ENERGY: 1791 319.8642 536.5690 515.4318 5.1638 -9985.0837 279.5340 11.7474 0.0000 0.0000 -8316.7734 0.0000 -2344.2834 -2290.9446 49881.6000 -2344.2834 -2290.9446 BRACKET: 6.01453e-06 0.000215376 1.64504 1.71648 37.7133 ENERGY: 1792 319.8642 536.5690 515.4318 5.1638 -9985.0837 279.5340 11.7475 0.0000 0.0000 -8316.7734 0.0000 -2344.2841 -2290.9451 49881.6000 -2344.2841 -2290.9451 BRACKET: 6.00381e-06 0.000215376 1.70931 1.71648 37.7133 ENERGY: 1793 319.8642 536.5690 515.4318 5.1638 -9985.0837 279.5340 11.7475 0.0000 0.0000 -8316.7734 0.0000 -2344.2842 -2290.9451 49881.6000 -2344.2842 -2290.9451 BRACKET: 1.19023e-09 1.52193e-06 1.70931 1.71577 1.71648 ENERGY: 1794 319.8642 536.5690 515.4318 5.1638 -9985.0837 279.5340 11.7475 0.0000 0.0000 -8316.7734 0.0000 -2344.2842 -2290.9451 49881.6000 -2344.2842 -2290.9451 BRACKET: 2.26144e-10 1.36723e-07 1.71509 1.71577 1.71648 ENERGY: 1795 319.8642 536.5690 515.4318 5.1638 -9985.0837 279.5340 11.7475 0.0000 0.0000 -8316.7734 0.0000 -2344.2842 -2290.9451 49881.6000 -2344.2842 -2290.9451 BRACKET: 1.29735e-10 1.24262e-07 1.71568 1.71577 1.71648 NEW SEARCH DIRECTION INITIAL STEP: 0.004096 GRADIENT TOLERANCE: 0.771442 ENERGY: 1796 318.3579 536.3824 515.2101 5.0835 -9985.3629 278.4243 11.8051 0.0000 0.0000 -8320.0995 0.0000 -2340.4172 -2291.9575 49881.6000 -2340.4172 -2291.9575 ENERGY: 1797 318.2386 536.7130 515.0559 5.0230 -9985.6808 277.5697 11.8632 0.0000 0.0000 -8321.2175 0.0000 -2350.1178 -2295.2835 49881.6000 -2350.1178 -2295.2835 ENERGY: 1798 322.1951 538.9233 514.9499 4.9613 -9986.4495 276.6655 11.9805 0.0000 0.0000 -8316.7739 0.0000 -2410.1381 -2308.7537 49881.6000 -2410.1381 -2308.7537 BRACKET: 0.00172131 4.44357 -3880.54 -25.6061 7796.71 ENERGY: 1799 318.3817 536.8411 515.0332 5.0133 -9985.7522 277.4302 11.8748 0.0000 0.0000 -8321.1780 0.0000 -2353.7126 -2296.2527 49881.6000 -2353.7126 -2296.2527 BRACKET: 0.000688526 1.11798 -3880.54 -25.6061 749.007 TIMING: 1800 CPU: 336.57, 0.171731/step Wall: 336.57, 0.171731/step, 0.00954063 hours remaining, 11104 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1800 318.2504 536.7248 515.0535 5.0220 -9985.6876 277.5552 11.8643 0.0000 0.0000 -8321.2173 0.0000 -2350.4503 -2295.3737 49881.6000 -2350.4503 -2295.3737 BRACKET: 0.000585247 1.11798 -3880.54 -25.6061 51.7941 WRITING COORDINATES TO DCD FILE AT STEP 1800 ENERGY: 1801 318.2419 536.7164 515.0552 5.0227 -9985.6828 277.5655 11.8635 0.0000 0.0000 -8321.2175 0.0000 -2350.2131 -2295.3096 49881.6000 -2350.2131 -2295.3096 BRACKET: 1.14754e-05 0.000271544 -25.6061 -3.34471 51.7941 ENERGY: 1802 318.2427 536.7172 515.0550 5.0227 -9985.6832 277.5645 11.8636 0.0000 0.0000 -8321.2175 0.0000 -2350.2366 -2295.3159 49881.6000 -2350.2366 -2295.3159 BRACKET: 4.11819e-06 5.45948e-05 -25.6061 -3.34471 2.16895 ENERGY: 1803 318.2420 536.7164 515.0552 5.0227 -9985.6828 277.5654 11.8635 0.0000 0.0000 -8321.2175 0.0000 -2350.2155 -2295.3102 49881.6000 -2350.2155 -2295.3102 BRACKET: 3.38247e-06 5.45948e-05 -25.6061 -3.34471 -2.79344 ENERGY: 1804 318.2419 536.7164 515.0552 5.0227 -9985.6828 277.5655 11.8635 0.0000 0.0000 -8321.2175 0.0000 -2350.2134 -2295.3097 49881.6000 -2350.2134 -2295.3097 BRACKET: 3.30889e-06 5.45948e-05 -25.6061 -3.34471 -3.28963 ENERGY: 1805 318.2419 536.7164 515.0552 5.0227 -9985.6828 277.5655 11.8635 0.0000 0.0000 -8321.2175 0.0000 -2350.2131 -2295.3096 49881.6000 -2350.2131 -2295.3096 BRACKET: 8.17471e-09 2.06172e-06 -3.34471 -3.3392 -3.28963 ENERGY: 1806 318.2419 536.7164 515.0552 5.0227 -9985.6828 277.5655 11.8635 0.0000 0.0000 -8321.2176 0.0000 -2350.2132 -2295.3096 49881.6000 -2350.2132 -2295.3096 BRACKET: 7.35724e-09 2.33955e-06 -3.3392 -3.33423 -3.28963 ENERGY: 1807 318.2419 536.7164 515.0552 5.0227 -9985.6828 277.5655 11.8635 0.0000 0.0000 -8321.2176 0.0000 -2350.2132 -2295.3096 49881.6000 -2350.2132 -2295.3096 BRACKET: 6.62151e-09 2.57246e-06 -3.33423 -3.3298 -3.28963 ENERGY: 1808 318.2419 536.7164 515.0552 5.0227 -9985.6828 277.5655 11.8635 0.0000 0.0000 -8321.2175 0.0000 -2350.2132 -2295.3096 49881.6000 -2350.2132 -2295.3096 BRACKET: 1.25809e-09 5.57109e-07 -3.33423 -3.3298 -3.32578 NEW SEARCH DIRECTION INITIAL STEP: 0.004096 GRADIENT TOLERANCE: 0.769905 ENERGY: 1809 318.1251 536.0583 514.9377 4.9677 -9986.9714 276.4427 11.9201 0.0000 0.0000 -8324.5198 0.0000 -2369.8155 -2316.3456 49881.6000 -2369.8155 -2316.3456 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1810 319.3487 535.9056 514.8950 4.9466 -9988.2974 275.5750 11.9772 0.0000 0.0000 -8325.6492 0.0000 -2402.8533 -2339.7658 49881.6000 -2402.8533 -2339.7658 ENERGY: 1811 325.8452 537.1188 515.0342 5.0052 -9991.0745 274.6437 12.0925 0.0000 0.0000 -8321.3348 0.0000 -2509.1161 -2393.5944 49881.6000 -2509.1161 -2393.5944 BRACKET: 0.00170819 4.31445 -3895.46 -71.9971 7680.67 ENERGY: 1812 319.7547 535.9358 514.8955 4.9464 -9988.5700 275.4328 11.9887 0.0000 0.0000 -8325.6161 0.0000 -2411.0968 -2344.7583 49881.6000 -2411.0968 -2344.7583 BRACKET: 0.000683274 1.12941 -3895.46 -71.9971 696.075 ENERGY: 1813 319.3869 535.9077 514.8949 4.9465 -9988.3242 275.5603 11.9783 0.0000 0.0000 -8325.6495 0.0000 -2403.6503 -2340.2576 49881.6000 -2403.6503 -2340.2576 BRACKET: 0.000113879 0.033461 -71.9971 4.7559 696.075 ENERGY: 1814 319.3831 535.9075 514.8949 4.9465 -9988.3216 275.5618 11.9782 0.0000 0.0000 -8325.6496 0.0000 -2403.5708 -2340.2089 49881.6000 -2403.5708 -2340.2089 BRACKET: 1.13879e-05 0.000355957 -71.9971 -2.92002 4.7559 ENERGY: 1815 319.3835 535.9075 514.8949 4.9465 -9988.3219 275.5616 11.9782 0.0000 0.0000 -8325.6496 0.0000 -2403.5788 -2340.2138 49881.6000 -2403.5788 -2340.2138 BRACKET: 1.0363e-05 0.000355957 -71.9971 -2.92002 -2.15246 ENERGY: 1816 319.3832 535.9075 514.8949 4.9465 -9988.3216 275.5617 11.9782 0.0000 0.0000 -8325.6496 0.0000 -2403.5725 -2340.2099 49881.6000 -2403.5725 -2340.2099 BRACKET: 1.0273e-05 0.000355957 -71.9971 -2.92002 -2.75889 ENERGY: 1817 319.3831 535.9075 514.8949 4.9465 -9988.3216 275.5618 11.9782 0.0000 0.0000 -8325.6496 0.0000 -2403.5710 -2340.2090 49881.6000 -2403.5710 -2340.2090 BRACKET: 1.02515e-05 0.000355957 -71.9971 -2.92002 -2.90388 ENERGY: 1818 319.3831 535.9075 514.8949 4.9465 -9988.3216 275.5618 11.9782 0.0000 0.0000 -8325.6496 0.0000 -2403.5709 -2340.2089 49881.6000 -2403.5709 -2340.2089 BRACKET: 1.02494e-05 0.000355957 -71.9971 -2.92002 -2.91841 ENERGY: 1819 319.3831 535.9075 514.8949 4.9465 -9988.3216 275.5618 11.9782 0.0000 0.0000 -8325.6496 0.0000 -2403.5708 -2340.2089 49881.6000 -2403.5708 -2340.2089 BRACKET: 1.02491e-05 0.000355957 -71.9971 -2.92002 -2.91984 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1820 319.3831 535.9075 514.8949 4.9465 -9988.3216 275.5618 11.9782 0.0000 0.0000 -8325.6496 0.0000 -2403.5708 -2340.2089 49881.6000 -2403.5708 -2340.2089 BRACKET: 2.3909e-11 1.33423e-07 -2.92002 -2.91998 -2.91984 ENERGY: 1821 319.3831 535.9075 514.8949 4.9465 -9988.3216 275.5618 11.9782 0.0000 0.0000 -8325.6496 0.0000 -2403.5708 -2340.2089 49881.6000 -2403.5708 -2340.2089 BRACKET: 2.15181e-11 1.47518e-07 -2.91998 -2.92 -2.91984 NEW SEARCH DIRECTION INITIAL STEP: 0.004096 GRADIENT TOLERANCE: 0.728673 ENERGY: 1822 318.3788 535.1324 514.8663 4.9484 -9988.5163 274.3762 12.0289 0.0000 0.0000 -8328.7853 0.0000 -2380.1620 -2337.7576 49881.6000 -2380.1620 -2337.7576 ENERGY: 1823 318.7448 534.8614 514.9017 4.9762 -9988.7527 273.4343 12.0799 0.0000 0.0000 -8329.7544 0.0000 -2369.5566 -2337.7551 49881.6000 -2369.5566 -2337.7551 ENERGY: 1824 323.5891 535.8286 515.1643 5.1094 -9989.3334 272.3163 12.1830 0.0000 0.0000 -8325.1428 0.0000 -2386.3382 -2344.6438 49881.6000 -2386.3382 -2344.6438 BRACKET: 0.00173805 4.61167 -3541.54 209.227 7764.82 ENERGY: 1825 318.6466 534.8658 514.8953 4.9722 -9988.7278 273.5173 12.0748 0.0000 0.0000 -8329.7558 0.0000 -2370.0492 -2337.6537 49881.6000 -2370.0492 -2337.6537 BRACKET: 0.00057935 0.970524 -3541.54 -166.357 209.227 ENERGY: 1826 318.6877 534.8632 514.8980 4.9739 -9988.7391 273.4808 12.0770 0.0000 0.0000 -8329.7584 0.0000 -2369.8232 -2337.6996 49881.6000 -2369.8232 -2337.6996 BRACKET: 5.7935e-05 0.00392885 -166.357 -2.46185 209.227 ENERGY: 1827 318.6933 534.8630 514.8983 4.9742 -9988.7400 273.4761 12.0773 0.0000 0.0000 -8329.7579 0.0000 -2369.7907 -2337.7008 49881.6000 -2369.7907 -2337.7008 BRACKET: 2.855e-05 0.00252522 -166.357 -2.46185 18.7173 ENERGY: 1828 318.6883 534.8632 514.8980 4.9740 -9988.7392 273.4803 12.0770 0.0000 0.0000 -8329.7584 0.0000 -2369.8204 -2337.7002 49881.6000 -2369.8204 -2337.7002 BRACKET: 2.56115e-05 0.00252522 -166.357 -2.46185 -0.345428 NEW SEARCH DIRECTION INITIAL STEP: 0.004096 GRADIENT TOLERANCE: 0.778851 ENERGY: 1829 317.4876 534.3463 514.8195 4.9445 -9988.6873 271.9976 12.1230 0.0000 0.0000 -8332.9687 0.0000 -2359.8143 -2345.6270 49881.6000 -2359.8143 -2345.6270 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1830 317.7210 534.3170 514.8038 4.9275 -9988.6741 270.7721 12.1693 0.0000 0.0000 -8333.9633 0.0000 -2363.3435 -2356.1081 49881.6000 -2363.3435 -2356.1081 ENERGY: 1831 322.5035 535.7220 514.9606 4.9308 -9988.7690 269.1302 12.2629 0.0000 0.0000 -8329.2589 0.0000 -2410.7973 -2384.4770 49881.6000 -2410.7973 -2384.4770 BRACKET: 0.00166359 4.70435 -3795.83 209.906 8302.49 ENERGY: 1832 317.6331 534.2980 514.8025 4.9287 -9988.6730 270.8828 12.1647 0.0000 0.0000 -8333.9631 0.0000 -2362.3763 -2354.9403 49881.6000 -2362.3763 -2354.9403 BRACKET: 0.00116452 4.70435 -191.549 209.906 8302.49 ENERGY: 1833 317.6759 534.3070 514.8031 4.9281 -9988.6732 270.8263 12.1670 0.0000 0.0000 -8333.9657 0.0000 -2362.8475 -2355.5270 49881.6000 -2362.8475 -2355.5270 BRACKET: 5.54531e-05 0.00261289 -191.549 12.0338 209.906 ENERGY: 1834 317.6715 534.3061 514.8030 4.9281 -9988.6733 270.8320 12.1668 0.0000 0.0000 -8333.9659 0.0000 -2362.8004 -2355.4696 49881.6000 -2362.8004 -2355.4696 BRACKET: 2.81257e-05 0.00276416 -191.549 -8.32584 12.0338 ENERGY: 1835 317.6719 534.3062 514.8030 4.9281 -9988.6733 270.8314 12.1668 0.0000 0.0000 -8333.9659 0.0000 -2362.8052 -2355.4755 49881.6000 -2362.8052 -2355.4755 BRACKET: 2.81257e-06 0.00015309 -8.32584 -6.28971 12.0338 ENERGY: 1836 317.6723 534.3063 514.8030 4.9281 -9988.6734 270.8309 12.1669 0.0000 0.0000 -8333.9659 0.0000 -2362.8096 -2355.4808 49881.6000 -2362.8096 -2355.4808 BRACKET: 2.53131e-06 0.000157656 -6.28971 -4.45718 12.0338 ENERGY: 1837 317.6727 534.3063 514.8030 4.9281 -9988.6734 270.8304 12.1669 0.0000 0.0000 -8333.9659 0.0000 -2362.8135 -2355.4856 49881.6000 -2362.8135 -2355.4856 BRACKET: 4.80949e-07 4.56587e-06 -6.28971 -4.45718 -2.80784 ENERGY: 1838 317.6724 534.3063 514.8030 4.9281 -9988.6733 270.8308 12.1669 0.0000 0.0000 -8333.9659 0.0000 -2362.8102 -2355.4816 49881.6000 -2362.8102 -2355.4816 BRACKET: 2.90024e-07 4.56587e-06 -6.28971 -4.45718 -4.19003 ENERGY: 1839 317.6723 534.3063 514.8030 4.9281 -9988.6733 270.8309 12.1669 0.0000 0.0000 -8333.9659 0.0000 -2362.8096 -2355.4809 49881.6000 -2362.8096 -2355.4809 BRACKET: 2.5682e-07 4.56587e-06 -6.28971 -4.45718 -4.43045 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1840 317.6723 534.3063 514.8030 4.9281 -9988.6734 270.8309 12.1669 0.0000 0.0000 -8333.9659 0.0000 -2362.8096 -2355.4808 49881.6000 -2362.8096 -2355.4808 BRACKET: 2.535e-07 4.56587e-06 -6.28971 -4.45718 -4.45455 ENERGY: 1841 317.6723 534.3063 514.8030 4.9281 -9988.6734 270.8309 12.1669 0.0000 0.0000 -8333.9659 0.0000 -2362.8096 -2355.4808 49881.6000 -2362.8096 -2355.4808 BRACKET: 2.53168e-07 4.56587e-06 -6.28971 -4.45718 -4.45694 NEW SEARCH DIRECTION INITIAL STEP: 0.004096 GRADIENT TOLERANCE: 0.816445 ENERGY: 1842 317.3652 533.5432 514.7307 4.9057 -9989.3221 269.3262 12.2138 0.0000 0.0000 -8337.2373 0.0000 -2354.4906 -2345.8926 49881.6000 -2354.4906 -2345.8926 ENERGY: 1843 318.4763 533.2684 514.7278 4.9138 -9990.0121 268.0919 12.2610 0.0000 0.0000 -8338.2728 0.0000 -2360.3718 -2339.0395 49881.6000 -2360.3718 -2339.0395 ENERGY: 1844 324.9861 534.1823 514.9310 5.0226 -9991.4933 266.4746 12.3565 0.0000 0.0000 -8333.5402 0.0000 -2414.2255 -2332.9676 49881.6000 -2414.2255 -2332.9676 BRACKET: 0.00161323 4.73252 -4005.13 177.034 8652.99 ENERGY: 1845 318.3012 533.2740 514.7250 4.9116 -9989.9414 268.2029 12.2563 0.0000 0.0000 -8338.2705 0.0000 -2359.1486 -2339.6057 49881.6000 -2359.1486 -2339.6057 BRACKET: 0.00112926 4.73252 -242.494 177.034 8652.99 ENERGY: 1846 318.4041 533.2701 514.7266 4.9129 -9989.9844 268.1362 12.2591 0.0000 0.0000 -8338.2754 0.0000 -2359.8707 -2339.2731 49881.6000 -2359.8707 -2339.2731 BRACKET: 5.37744e-05 0.00492845 -242.494 8.05091 177.034 ENERGY: 1847 318.3936 533.2704 514.7264 4.9128 -9989.9803 268.1429 12.2588 0.0000 0.0000 -8338.2755 0.0000 -2359.7981 -2339.3080 49881.6000 -2359.7981 -2339.3080 BRACKET: 3.21204e-05 0.00499527 -242.494 -17.0096 8.05091 ENERGY: 1848 318.3959 533.2703 514.7265 4.9128 -9989.9812 268.1414 12.2589 0.0000 0.0000 -8338.2755 0.0000 -2359.8146 -2339.3004 49881.6000 -2359.8146 -2339.3004 BRACKET: 3.21204e-06 7.77757e-05 -17.0096 -11.3729 8.05091 ENERGY: 1849 318.3970 533.2703 514.7265 4.9128 -9989.9817 268.1407 12.2589 0.0000 0.0000 -8338.2755 0.0000 -2359.8222 -2339.2968 49881.6000 -2359.8222 -2339.2968 BRACKET: 2.48957e-06 8.2204e-05 -11.3729 -8.78094 8.05091 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1850 318.3977 533.2703 514.7265 4.9128 -9989.9820 268.1402 12.2589 0.0000 0.0000 -8338.2755 0.0000 -2359.8271 -2339.2946 49881.6000 -2359.8271 -2339.2946 BRACKET: 2.15736e-06 8.40373e-05 -8.78094 -7.0977 8.05091 ENERGY: 1851 318.3984 533.2702 514.7265 4.9128 -9989.9822 268.1398 12.2589 0.0000 0.0000 -8338.2755 0.0000 -2359.8315 -2339.2925 49881.6000 -2359.8315 -2339.2925 BRACKET: 4.09898e-07 1.83327e-06 -8.78094 -7.0977 -5.58276 ENERGY: 1852 318.3979 533.2703 514.7265 4.9128 -9989.9820 268.1401 12.2589 0.0000 0.0000 -8338.2755 0.0000 -2359.8286 -2339.2939 49881.6000 -2359.8286 -2339.2939 BRACKET: 1.94162e-07 1.34406e-06 -7.0977 -6.5941 -5.58276 ENERGY: 1853 318.3980 533.2703 514.7265 4.9128 -9989.9821 268.1401 12.2589 0.0000 0.0000 -8338.2755 0.0000 -2359.8292 -2339.2936 49881.6000 -2359.8292 -2339.2936 BRACKET: 8.9742e-08 2.96447e-06 -7.0977 -6.5941 -6.39751 ENERGY: 1854 318.3979 533.2703 514.7265 4.9128 -9989.9820 268.1401 12.2589 0.0000 0.0000 -8338.2755 0.0000 -2359.8286 -2339.2938 49881.6000 -2359.8286 -2339.2938 BRACKET: 6.70705e-08 6.49585e-07 -7.0977 -6.5941 -6.57436 NEW SEARCH DIRECTION INITIAL STEP: 0.004096 GRADIENT TOLERANCE: 0.741555 ENERGY: 1855 317.6599 532.6536 514.6292 4.8924 -9990.6385 267.0561 12.3046 0.0000 0.0000 -8341.4427 0.0000 -2362.8034 -2339.0948 49881.6000 -2362.8034 -2339.0948 ENERGY: 1856 318.1454 532.4691 514.5984 4.9086 -9991.3246 266.2085 12.3506 0.0000 0.0000 -8342.6440 0.0000 -2378.6406 -2341.2717 49881.6000 -2378.6406 -2341.2717 ENERGY: 1857 322.7925 533.3989 514.7369 5.0497 -9992.8034 265.2522 12.4437 0.0000 0.0000 -8339.1294 0.0000 -2448.8415 -2352.6530 49881.6000 -2448.8415 -2352.6530 BRACKET: 0.00167842 3.5146 -3907.63 -392.017 6694.77 ENERGY: 1858 318.3893 532.4841 514.6003 4.9162 -9991.4664 266.0680 12.3599 0.0000 0.0000 -8342.6486 0.0000 -2383.3561 -2341.9966 49881.6000 -2383.3561 -2341.9966 BRACKET: 0.00111895 3.51926 -392.017 312.74 6694.77 ENERGY: 1859 318.2756 532.4754 514.5992 4.9126 -9991.4041 266.1288 12.3558 0.0000 0.0000 -8342.6567 0.0000 -2381.2166 -2341.6699 49881.6000 -2381.2166 -2341.6699 BRACKET: 0.000111895 0.0127588 -392.017 1.70522 312.74 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1860 318.2619 532.4745 514.5990 4.9122 -9991.3960 266.1366 12.3553 0.0000 0.0000 -8342.6564 0.0000 -2380.9503 -2341.6273 49881.6000 -2380.9503 -2341.6273 BRACKET: 5.56215e-05 0.00809587 -37.6767 1.70522 312.74 ENERGY: 1861 318.2743 532.4753 514.5991 4.9126 -9991.4033 266.1295 12.3557 0.0000 0.0000 -8342.6567 0.0000 -2381.1901 -2341.6657 49881.6000 -2381.1901 -2341.6657 BRACKET: 4.99942e-05 0.00809587 -2.23298 1.70522 312.74 ENERGY: 1862 318.2755 532.4754 514.5991 4.9126 -9991.4040 266.1288 12.3558 0.0000 0.0000 -8342.6567 0.0000 -2381.2140 -2341.6695 49881.6000 -2381.2140 -2341.6695 BRACKET: 4.94315e-05 0.00809587 1.31144 1.70522 312.74 ENERGY: 1863 318.2756 532.4754 514.5992 4.9126 -9991.4041 266.1288 12.3558 0.0000 0.0000 -8342.6567 0.0000 -2381.2164 -2341.6698 49881.6000 -2381.2164 -2341.6698 BRACKET: 6.25258e-08 2.72628e-06 1.31144 1.66582 1.70522 ENERGY: 1864 318.2756 532.4754 514.5992 4.9126 -9991.4041 266.1288 12.3558 0.0000 0.0000 -8342.6567 0.0000 -2381.2161 -2341.6698 49881.6000 -2381.2161 -2341.6698 BRACKET: 1.18799e-08 1.41634e-06 1.63038 1.66582 1.70522 ENERGY: 1865 318.2756 532.4754 514.5992 4.9126 -9991.4041 266.1288 12.3558 0.0000 0.0000 -8342.6567 0.0000 -2381.2163 -2341.6698 49881.6000 -2381.2163 -2341.6698 BRACKET: 5.62733e-09 1.92977e-06 1.63038 1.66229 1.66582 ENERGY: 1866 318.2756 532.4754 514.5992 4.9126 -9991.4041 266.1288 12.3558 0.0000 0.0000 -8342.6567 0.0000 -2381.2163 -2341.6698 49881.6000 -2381.2163 -2341.6698 BRACKET: 1.06919e-09 8.50139e-07 1.6591 1.66229 1.66582 ENERGY: 1867 318.2756 532.4754 514.5992 4.9126 -9991.4041 266.1288 12.3558 0.0000 0.0000 -8342.6567 0.0000 -2381.2163 -2341.6698 49881.6000 -2381.2163 -2341.6698 BRACKET: 5.06459e-10 9.25294e-07 1.6591 1.66193 1.66229 NEW SEARCH DIRECTION INITIAL STEP: 0.004096 GRADIENT TOLERANCE: 0.740128 ENERGY: 1868 317.4467 532.0210 514.3261 4.8786 -9992.0504 265.1997 12.4021 0.0000 0.0000 -8345.7761 0.0000 -2373.5424 -2333.2856 49881.6000 -2373.5424 -2333.2856 ENERGY: 1869 317.8133 532.0399 514.1166 4.8627 -9992.7212 264.5051 12.4488 0.0000 0.0000 -8346.9349 0.0000 -2378.6548 -2327.2619 49881.6000 -2378.6548 -2327.2619 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1870 322.1327 533.5009 513.8889 4.8863 -9994.1455 263.8457 12.5432 0.0000 0.0000 -8343.3477 0.0000 -2427.1126 -2322.1425 49881.6000 -2427.1126 -2322.1425 BRACKET: 0.00166092 3.58713 -3863.81 -320.576 6814.94 ENERGY: 1871 318.0299 532.1005 514.0824 4.8617 -9992.8591 264.3948 12.4581 0.0000 0.0000 -8346.9315 0.0000 -2381.2140 -2326.3426 49881.6000 -2381.2140 -2326.3426 BRACKET: 0.000664369 1.15874 -3863.81 -320.576 389.487 ENERGY: 1872 317.9063 532.0652 514.1007 4.8622 -9992.7831 264.4535 12.4531 0.0000 0.0000 -8346.9421 0.0000 -2379.7512 -2326.8213 49881.6000 -2379.7512 -2326.8213 BRACKET: 0.000110728 0.0106433 -320.576 3.69268 389.487 ENERGY: 1873 317.8966 532.0625 514.1022 4.8622 -9992.7767 264.4586 12.4526 0.0000 0.0000 -8346.9419 0.0000 -2379.6347 -2326.8622 49881.6000 -2379.6347 -2326.8622 BRACKET: 6.52076e-05 0.0106433 -28.7372 3.69268 389.487 ENERGY: 1874 317.9053 532.0650 514.1008 4.8622 -9992.7825 264.4540 12.4530 0.0000 0.0000 -8346.9421 0.0000 -2379.7397 -2326.8255 49881.6000 -2379.7397 -2326.8255 BRACKET: 5.05785e-06 0.000205286 -28.7372 0.449599 3.69268 NEW SEARCH DIRECTION INITIAL STEP: 0.004096 GRADIENT TOLERANCE: 0.733873 ENERGY: 1875 316.3366 532.0641 513.7513 4.7542 -9993.4459 263.9904 12.4963 0.0000 0.0000 -8350.0530 0.0000 -2381.9100 -2334.9229 49881.6000 -2381.9100 -2334.9229 ENERGY: 1876 315.9006 532.5056 513.4653 4.6781 -9994.1413 263.7531 12.5400 0.0000 0.0000 -8351.2985 0.0000 -2396.7171 -2345.2831 49881.6000 -2396.7171 -2345.2831 ENERGY: 1877 318.4489 534.7148 513.0845 4.6223 -9995.6168 263.9871 12.6285 0.0000 0.0000 -8348.1306 0.0000 -2463.9130 -2372.4222 49881.6000 -2463.9130 -2372.4222 BRACKET: 0.00165294 3.16789 -3955.17 -556.926 6316.95 ENERGY: 1878 315.9498 532.6470 513.4157 4.6668 -9994.2836 263.7334 12.5488 0.0000 0.0000 -8351.3222 0.0000 -2401.1844 -2347.6153 49881.6000 -2401.1844 -2347.6153 BRACKET: 0.00110196 3.19159 -556.926 125.238 6316.95 ENERGY: 1879 315.9373 532.6196 513.4246 4.6688 -9994.2580 263.7363 12.5472 0.0000 0.0000 -8351.3242 0.0000 -2400.3316 -2347.1866 49881.6000 -2400.3316 -2347.1866 BRACKET: 0.000110196 0.0256799 -556.926 -0.352689 125.238 NEW SEARCH DIRECTION INITIAL STEP: 0.004096 GRADIENT TOLERANCE: 0.752477 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1880 315.5989 531.8498 513.1500 4.6098 -9995.7596 263.5097 12.5828 0.0000 0.0000 -8354.4586 0.0000 -2389.0238 -2335.5489 49881.6000 -2389.0238 -2335.5489 ENERGY: 1881 316.3268 531.5559 512.9407 4.5787 -9997.2925 263.5214 12.6188 0.0000 0.0000 -8355.7502 0.0000 -2390.5843 -2326.0500 49881.6000 -2390.5843 -2326.0500 ENERGY: 1882 320.9979 532.3998 512.7187 4.5995 -10000.4506 264.2970 12.6916 0.0000 0.0000 -8352.7461 0.0000 -2432.0354 -2313.1561 49881.6000 -2432.0354 -2313.1561 BRACKET: 0.001618 3.00408 -4111.71 -681.429 6268.47 ENERGY: 1883 316.6006 531.5543 512.9067 4.5758 -9997.6023 263.5531 12.6260 0.0000 0.0000 -8355.7858 0.0000 -2392.4303 -2324.3964 49881.6000 -2392.4303 -2324.3964 BRACKET: 0.00107867 3.03971 -681.429 7.49493 6268.47 ENERGY: 1884 316.5713 531.5536 512.9100 4.5761 -9997.5715 263.5495 12.6253 0.0000 0.0000 -8355.7859 0.0000 -2392.2253 -2324.5607 49881.6000 -2392.2253 -2324.5607 BRACKET: 0.000107867 0.0356825 -681.429 -61.4419 7.49493 ENERGY: 1885 316.5848 531.5539 512.9085 4.5760 -9997.5860 263.5511 12.6256 0.0000 0.0000 -8355.7861 0.0000 -2392.3215 -2324.4854 49881.6000 -2392.3215 -2324.4854 BRACKET: 1.07867e-05 0.000267457 -61.4419 -29.3563 7.49493 ENERGY: 1886 316.5879 531.5540 512.9081 4.5759 -9997.5893 263.5515 12.6257 0.0000 0.0000 -8355.7861 0.0000 -2392.3433 -2324.4689 49881.6000 -2392.3433 -2324.4689 BRACKET: 5.76568e-06 0.000306982 -29.3563 -22.2145 7.49493 ENERGY: 1887 316.5895 531.5540 512.9080 4.5759 -9997.5909 263.5517 12.6257 0.0000 0.0000 -8355.7861 0.0000 -2392.3542 -2324.4598 49881.6000 -2392.3542 -2324.4598 BRACKET: 1.70232e-06 3.95249e-05 -29.3563 -22.2145 -18.4746 ENERGY: 1888 316.5882 531.5540 512.9081 4.5759 -9997.5895 263.5515 12.6257 0.0000 0.0000 -8355.7861 0.0000 -2392.3452 -2324.4674 49881.6000 -2392.3452 -2324.4674 BRACKET: 5.85014e-07 2.66757e-05 -22.2145 -21.5616 -18.4746 ENERGY: 1889 316.5883 531.5540 512.9081 4.5759 -9997.5897 263.5516 12.6257 0.0000 0.0000 -8355.7861 0.0000 -2392.3465 -2324.4664 49881.6000 -2392.3465 -2324.4664 BRACKET: 4.82855e-07 2.85355e-05 -21.5616 -21.1284 -18.4746 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1890 316.5885 531.5540 512.9081 4.5759 -9997.5899 263.5516 12.6257 0.0000 0.0000 -8355.7861 0.0000 -2392.3475 -2324.4656 49881.6000 -2392.3475 -2324.4656 BRACKET: 4.15081e-07 2.91119e-05 -21.1284 -20.8166 -18.4746 ENERGY: 1891 316.5886 531.5540 512.9081 4.5759 -9997.5900 263.5516 12.6257 0.0000 0.0000 -8355.7861 0.0000 -2392.3482 -2324.4651 49881.6000 -2392.3482 -2324.4651 BRACKET: 3.66291e-07 3.1085e-05 -20.8166 -20.5735 -18.4746 ENERGY: 1892 316.5887 531.5540 512.9080 4.5759 -9997.5901 263.5516 12.6257 0.0000 0.0000 -8355.7861 0.0000 -2392.3489 -2324.4646 49881.6000 -2392.3489 -2324.4646 BRACKET: 3.28278e-07 3.1396e-05 -20.5735 -20.3638 -18.4746 NEW SEARCH DIRECTION INITIAL STEP: 0.004096 GRADIENT TOLERANCE: 0.728179 ENERGY: 1893 315.7237 531.3186 512.6646 4.5418 -9998.9282 263.3008 12.6606 0.0000 0.0000 -8358.7180 0.0000 -2397.9543 -2346.3384 49881.6000 -2397.9543 -2346.3384 ENERGY: 1894 316.1545 531.5703 512.4851 4.5195 -10000.3006 263.2917 12.6959 0.0000 0.0000 -8359.5837 0.0000 -2416.1457 -2370.3493 49881.6000 -2416.1457 -2370.3493 ENERGY: 1895 320.9179 533.5320 512.3184 4.5105 -10003.1611 264.0382 12.7672 0.0000 0.0000 -8355.0770 0.0000 -2490.1339 -2424.5794 49881.6000 -2490.1339 -2424.5794 BRACKET: 0.00163299 4.50667 -3493.91 309.055 7996.73 ENERGY: 1896 316.0530 531.5233 512.5001 4.5212 -10000.1615 263.2815 12.6923 0.0000 0.0000 -8359.5900 0.0000 -2413.7587 -2367.8513 49881.6000 -2413.7587 -2367.8513 BRACKET: 0.000544329 0.872071 -3493.91 -72.1829 309.055 ENERGY: 1897 316.0714 531.5319 512.4972 4.5209 -10000.1874 263.2832 12.6930 0.0000 0.0000 -8359.5898 0.0000 -2414.1987 -2368.3206 49881.6000 -2414.1987 -2368.3206 BRACKET: 0.00050029 0.872071 -3493.91 -72.1829 0.598824 NEW SEARCH DIRECTION INITIAL STEP: 0.004096 GRADIENT TOLERANCE: 0.72725 ENERGY: 1898 315.2317 530.8894 512.2234 4.4668 -10001.0683 262.9751 12.7268 0.0000 0.0000 -8362.5553 0.0000 -2377.7974 -2362.3715 49881.6000 -2377.7974 -2362.3715 ENERGY: 1899 315.5497 530.7018 512.0161 4.4361 -10001.9921 262.9217 12.7609 0.0000 0.0000 -8363.6058 0.0000 -2353.8484 -2358.4378 49881.6000 -2353.8484 -2358.4378 TIMING: 1900 CPU: 353.774, 0.172045/step Wall: 353.774, 0.172045/step, 0.00477902 hours remaining, 11104 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1900 319.6608 531.6944 511.8019 4.4446 -10003.9652 263.6150 12.8302 0.0000 0.0000 -8359.9184 0.0000 -2343.0358 -2356.2843 49881.6000 -2343.0358 -2356.2843 BRACKET: 0.00161658 3.68737 -3722.95 -163.083 7024.26 WRITING COORDINATES TO DCD FILE AT STEP 1900 ENERGY: 1901 315.7522 530.7189 511.9826 4.4328 -10002.1805 262.9423 12.7678 0.0000 0.0000 -8363.5840 0.0000 -2350.5336 -2357.8719 49881.6000 -2350.5336 -2357.8719 BRACKET: 0.000646631 1.0505 -3722.95 -163.083 550.919 ENERGY: 1902 315.5909 530.7040 512.0084 4.4353 -10002.0338 262.9254 12.7624 0.0000 0.0000 -8363.6075 0.0000 -2353.0654 -2358.3042 49881.6000 -2353.0654 -2358.3042 BRACKET: 0.000107772 0.0235393 -163.083 -3.90205 550.919 ENERGY: 1903 315.6058 530.7050 512.0057 4.4350 -10002.0488 262.9268 12.7630 0.0000 0.0000 -8363.6075 0.0000 -2352.8017 -2358.2619 49881.6000 -2352.8017 -2358.2619 BRACKET: 8.37386e-05 0.0235762 -3.90205 51.5431 550.919 ENERGY: 1904 315.5989 530.7045 512.0069 4.4351 -10002.0419 262.9261 12.7627 0.0000 0.0000 -8363.6076 0.0000 -2352.9229 -2358.2814 49881.6000 -2352.9229 -2358.2814 BRACKET: 8.37386e-06 9.30834e-05 -3.90205 25.9999 51.5431 ENERGY: 1905 315.5966 530.7044 512.0073 4.4352 -10002.0397 262.9259 12.7626 0.0000 0.0000 -8363.6076 0.0000 -2352.9628 -2358.2880 49881.6000 -2352.9628 -2358.2880 BRACKET: 4.51673e-06 0.000103801 -3.90205 17.6554 25.9999 ENERGY: 1906 315.5956 530.7043 512.0075 4.4352 -10002.0387 262.9258 12.7626 0.0000 0.0000 -8363.6076 0.0000 -2352.9813 -2358.2911 49881.6000 -2352.9813 -2358.2911 BRACKET: 3.25693e-06 0.000112964 -3.90205 13.8161 17.6554 ENERGY: 1907 315.5950 530.7043 512.0076 4.4352 -10002.0380 262.9258 12.7626 0.0000 0.0000 -8363.6075 0.0000 -2352.9906 -2358.2919 49881.6000 -2352.9906 -2358.2919 BRACKET: 9.10547e-07 0.000111704 11.6335 13.8161 17.6554 ENERGY: 1908 315.5955 530.7043 512.0075 4.4352 -10002.0386 262.9258 12.7626 0.0000 0.0000 -8363.6076 0.0000 -2352.9823 -2358.2913 49881.6000 -2352.9823 -2358.2913 BRACKET: 3.30019e-07 0.000112042 11.6335 13.5975 13.8161 ENERGY: 1909 315.5955 530.7043 512.0076 4.4352 -10002.0385 262.9258 12.7626 0.0000 0.0000 -8363.6076 0.0000 -2352.9833 -2358.2915 49881.6000 -2352.9833 -2358.2915 BRACKET: 6.27036e-08 3.3817e-07 13.4008 13.5975 13.8161 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1910 315.5955 530.7043 512.0075 4.4352 -10002.0386 262.9258 12.7626 0.0000 0.0000 -8363.6076 0.0000 -2352.9827 -2358.2914 49881.6000 -2352.9827 -2358.2914 BRACKET: 2.97017e-08 6.09303e-07 13.4008 13.5275 13.5975 NEW SEARCH DIRECTION INITIAL STEP: 0.004096 GRADIENT TOLERANCE: 0.748358 ENERGY: 1911 314.8964 530.1355 511.7614 4.4428 -10003.4894 262.8649 12.8035 0.0000 0.0000 -8366.5848 0.0000 -2348.6533 -2359.7990 49881.6000 -2348.6533 -2359.7990 ENERGY: 1912 315.3985 529.9992 511.5781 4.4667 -10004.9908 263.0658 12.8448 0.0000 0.0000 -8367.6377 0.0000 -2357.2259 -2363.3501 49881.6000 -2357.2259 -2363.3501 ENERGY: 1913 320.0326 531.0288 511.4004 4.5637 -10008.1373 264.2855 12.9284 0.0000 0.0000 -8363.8978 0.0000 -2412.7914 -2376.2316 49881.6000 -2412.7914 -2376.2316 BRACKET: 0.00157909 3.73987 -3832.43 -159.137 7292.85 ENERGY: 1914 315.6435 530.0239 511.5490 4.4735 -10005.2971 263.1381 12.8531 0.0000 0.0000 -8367.6161 0.0000 -2360.4835 -2364.2993 49881.6000 -2360.4835 -2364.2993 BRACKET: 0.000631635 1.05293 -3832.43 -159.137 579.03 ENERGY: 1915 315.4478 530.0031 511.5716 4.4681 -10005.0576 263.0807 12.8466 0.0000 0.0000 -8367.6397 0.0000 -2357.8941 -2363.5518 49881.6000 -2357.8941 -2363.5518 BRACKET: 0.000105273 0.0236701 -159.137 1.80736 579.03 ENERGY: 1916 315.4428 530.0026 511.5722 4.4680 -10005.0511 263.0792 12.8464 0.0000 0.0000 -8367.6399 0.0000 -2357.8278 -2363.5330 49881.6000 -2357.8278 -2363.5330 BRACKET: 2.29677e-05 0.00215818 -159.137 -14.2847 1.80736 ENERGY: 1917 315.4433 530.0027 511.5721 4.4680 -10005.0518 263.0793 12.8464 0.0000 0.0000 -8367.6399 0.0000 -2357.8346 -2363.5350 49881.6000 -2357.8346 -2363.5350 BRACKET: 2.09048e-05 0.00215818 -159.137 -14.2847 -12.6462 ENERGY: 1918 315.4430 530.0027 511.5722 4.4680 -10005.0514 263.0793 12.8464 0.0000 0.0000 -8367.6399 0.0000 -2357.8308 -2363.5339 49881.6000 -2357.8308 -2363.5339 BRACKET: 2.33804e-07 3.95208e-07 -14.2847 -13.55 -12.6462 ENERGY: 1919 315.4431 530.0027 511.5722 4.4680 -10005.0516 263.0793 12.8464 0.0000 0.0000 -8367.6399 0.0000 -2357.8324 -2363.5344 49881.6000 -2357.8324 -2363.5344 BRACKET: 1.28958e-07 2.09174e-06 -13.55 -13.1814 -12.6462 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1920 315.4432 530.0027 511.5722 4.4680 -10005.0516 263.0793 12.8464 0.0000 0.0000 -8367.6399 0.0000 -2357.8328 -2363.5345 49881.6000 -2357.8328 -2363.5345 BRACKET: 6.49926e-08 2.00096e-06 -13.55 -13.1814 -13.0945 ENERGY: 1921 315.4432 530.0027 511.5722 4.4680 -10005.0516 263.0793 12.8464 0.0000 0.0000 -8367.6399 0.0000 -2357.8324 -2363.5344 49881.6000 -2357.8324 -2363.5344 BRACKET: 5.38264e-08 1.69654e-06 -13.55 -13.1814 -13.1727 ENERGY: 1922 315.4431 530.0027 511.5722 4.4680 -10005.0516 263.0793 12.8464 0.0000 0.0000 -8367.6399 0.0000 -2357.8324 -2363.5344 49881.6000 -2357.8324 -2363.5344 BRACKET: 5.27098e-08 1.69654e-06 -13.55 -13.1814 -13.1806 ENERGY: 1923 315.4431 530.0027 511.5722 4.4680 -10005.0516 263.0793 12.8464 0.0000 0.0000 -8367.6399 0.0000 -2357.8324 -2363.5344 49881.6000 -2357.8324 -2363.5344 BRACKET: 5.25981e-08 1.69654e-06 -13.55 -13.1814 -13.1813 NEW SEARCH DIRECTION INITIAL STEP: 0.004096 GRADIENT TOLERANCE: 0.672106 ENERGY: 1924 314.8510 529.7010 511.2634 4.4480 -10006.8981 263.3584 12.8963 0.0000 0.0000 -8370.3800 0.0000 -2362.5496 -2351.2817 49881.6000 -2362.5496 -2351.2817 ENERGY: 1925 315.4928 529.8446 511.0166 4.4420 -10008.7972 263.8725 12.9466 0.0000 0.0000 -8371.1820 0.0000 -2378.9768 -2340.9894 49881.6000 -2378.9768 -2340.9894 ENERGY: 1926 320.4927 531.4724 510.7095 4.4717 -10012.7572 265.6269 13.0484 0.0000 0.0000 -8366.9357 0.0000 -2446.8719 -2326.1531 49881.6000 -2446.8719 -2326.1531 BRACKET: 0.00165486 4.24637 -3213.68 306.608 7413.34 ENERGY: 1927 315.3731 529.8102 511.0385 4.4420 -10008.6040 263.8103 12.9416 0.0000 0.0000 -8371.1883 0.0000 -2376.7984 -2341.9218 49881.6000 -2376.7984 -2341.9218 BRACKET: 0.000551621 0.808331 -3213.68 -46.1902 306.608 ENERGY: 1928 315.3896 529.8149 511.0353 4.4420 -10008.6317 263.8192 12.9423 0.0000 0.0000 -8371.1884 0.0000 -2377.1044 -2341.7837 49881.6000 -2377.1044 -2341.7837 BRACKET: 5.51621e-05 0.00636451 -46.1902 4.83896 306.608 ENERGY: 1929 315.3874 529.8143 511.0357 4.4420 -10008.6279 263.8180 12.9422 0.0000 0.0000 -8371.1884 0.0000 -2377.0629 -2341.8014 49881.6000 -2377.0629 -2341.8014 BRACKET: 4.82437e-05 0.00636451 -1.95201 4.83896 306.608 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1930 315.3894 529.8148 511.0353 4.4420 -10008.6313 263.8190 12.9423 0.0000 0.0000 -8371.1884 0.0000 -2377.1003 -2341.7856 49881.6000 -2377.1003 -2341.7856 BRACKET: 4.72879e-05 0.00636451 4.15988 4.83896 306.608 ENERGY: 1931 315.3896 529.8149 511.0353 4.4420 -10008.6316 263.8192 12.9423 0.0000 0.0000 -8371.1884 0.0000 -2377.1039 -2341.7840 49881.6000 -2377.1039 -2341.7840 BRACKET: 4.7195e-05 0.00636451 4.75419 4.83896 306.608 ENERGY: 1932 315.3896 529.8149 511.0353 4.4420 -10008.6317 263.8192 12.9423 0.0000 0.0000 -8371.1884 0.0000 -2377.1043 -2341.7838 49881.6000 -2377.1043 -2341.7838 BRACKET: 4.7183e-05 0.00636451 4.83053 4.83896 306.608 ENERGY: 1933 315.3896 529.8149 511.0353 4.4420 -10008.6317 263.8192 12.9423 0.0000 0.0000 -8371.1884 0.0000 -2377.1044 -2341.7837 49881.6000 -2377.1044 -2341.7837 BRACKET: 4.71818e-05 0.00636451 4.83813 4.83896 306.608 ENERGY: 1934 315.3896 529.8149 511.0353 4.4420 -10008.6317 263.8192 12.9423 0.0000 0.0000 -8371.1884 0.0000 -2377.1044 -2341.7837 49881.6000 -2377.1044 -2341.7837 BRACKET: 4.71817e-05 0.00636451 4.83888 4.83896 306.608 ENERGY: 1935 315.3896 529.8149 511.0353 4.4420 -10008.6317 263.8192 12.9423 0.0000 0.0000 -8371.1884 0.0000 -2377.1044 -2341.7837 49881.6000 -2377.1044 -2341.7837 BRACKET: 4.71817e-05 0.00636451 4.83894 4.83896 306.608 ENERGY: 1936 315.3896 529.8149 511.0353 4.4420 -10008.6317 263.8192 12.9423 0.0000 0.0000 -8371.1884 0.0000 -2377.1044 -2341.7837 49881.6000 -2377.1044 -2341.7837 BRACKET: 4.71817e-05 0.00636451 4.83896 4.83896 306.608 NEW SEARCH DIRECTION INITIAL STEP: 0.004096 GRADIENT TOLERANCE: 0.656802 ENERGY: 1937 314.8475 529.5078 510.7036 4.3772 -10010.3502 263.9231 12.9897 0.0000 0.0000 -8374.0012 0.0000 -2365.7575 -2322.7633 49881.6000 -2365.7575 -2322.7633 ENERGY: 1938 315.2521 529.6193 510.4359 4.3319 -10012.1183 264.2505 13.0376 0.0000 0.0000 -8375.1910 0.0000 -2365.6284 -2305.4625 49881.6000 -2365.6284 -2305.4625 ENERGY: 1939 318.9010 531.1024 510.0927 4.2996 -10015.8145 265.5934 13.1345 0.0000 0.0000 -8372.6908 0.0000 -2399.0226 -2275.9943 49881.6000 -2399.0226 -2275.9943 BRACKET: 0.00165362 2.5002 -3629.82 -686.617 5239.82 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1940 315.4816 529.7052 510.3829 4.3241 -10012.5378 264.3590 13.0488 0.0000 0.0000 -8375.2362 0.0000 -2367.2173 -2301.7011 49881.6000 -2367.2173 -2301.7011 BRACKET: 0.00110241 2.54539 -686.617 -1.28899 5239.82 ENERGY: 1941 315.6903 529.7858 510.3448 4.3190 -10012.8584 264.4499 13.0573 0.0000 0.0000 -8375.2114 0.0000 -2368.8272 -2298.8976 49881.6000 -2368.8272 -2298.8976 BRACKET: 0.000225528 0.0451993 -686.617 -1.28899 520.446 ENERGY: 1942 315.5011 529.7127 510.3790 4.3236 -10012.5701 264.3678 13.0496 0.0000 0.0000 -8375.2363 0.0000 -2367.3655 -2301.4214 49881.6000 -2367.3655 -2301.4214 BRACKET: 9.74314e-05 0.0249133 -1.28899 50.8711 520.446 ENERGY: 1943 315.4930 529.7096 510.3806 4.3238 -10012.5566 264.3641 13.0493 0.0000 0.0000 -8375.2362 0.0000 -2367.3027 -2301.5369 49881.6000 -2367.3027 -2301.5369 BRACKET: 9.17419e-05 0.0249133 29.1659 50.8711 520.446 ENERGY: 1944 315.4979 529.7114 510.3796 4.3237 -10012.5648 264.3663 13.0495 0.0000 0.0000 -8375.2363 0.0000 -2367.3408 -2301.4675 49881.6000 -2367.3408 -2301.4675 BRACKET: 4.05365e-06 7.14742e-05 29.1659 42.262 50.8711 ENERGY: 1945 315.4964 529.7109 510.3799 4.3237 -10012.5624 264.3657 13.0494 0.0000 0.0000 -8375.2363 0.0000 -2367.3300 -2301.4885 49881.6000 -2367.3300 -2301.4885 BRACKET: 2.44578e-06 0.000101259 29.1659 38.3919 42.262 ENERGY: 1946 315.4957 529.7106 510.3800 4.3237 -10012.5613 264.3654 13.0494 0.0000 0.0000 -8375.2364 0.0000 -2367.3249 -2301.4984 49881.6000 -2367.3249 -2301.4984 BRACKET: 1.72281e-06 0.000112473 29.1659 36.5699 38.3919 ENERGY: 1947 315.4953 529.7105 510.3801 4.3238 -10012.5606 264.3652 13.0494 0.0000 0.0000 -8375.2364 0.0000 -2367.3217 -2301.5046 49881.6000 -2367.3217 -2301.5046 BRACKET: 1.38246e-06 0.000121221 29.1659 35.4224 36.5699 ENERGY: 1948 315.4950 529.7103 510.3802 4.3238 -10012.5601 264.3651 13.0494 0.0000 0.0000 -8375.2364 0.0000 -2367.3195 -2301.5090 49881.6000 -2367.3195 -2301.5090 BRACKET: 1.16811e-06 0.000127553 29.1659 34.6268 35.4224 ENERGY: 1949 315.4948 529.7103 510.3802 4.3238 -10012.5598 264.3650 13.0494 0.0000 0.0000 -8375.2364 0.0000 -2367.3184 -2301.5127 49881.6000 -2367.3184 -2301.5127 BRACKET: 1.01948e-06 0.000188321 29.1659 34.0348 34.6268 NEW SEARCH DIRECTION INITIAL STEP: 0.004096 GRADIENT TOLERANCE: 0.662421 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1950 314.6752 529.2310 510.2156 4.3096 -10014.5026 265.0126 13.0931 0.0000 0.0000 -8377.9654 0.0000 -2370.2451 -2322.4876 49881.6000 -2370.2451 -2322.4876 ENERGY: 1951 314.8005 529.2817 510.1114 4.3162 -10016.5042 265.8922 13.1373 0.0000 0.0000 -8378.9650 0.0000 -2384.5978 -2345.2758 49881.6000 -2384.5978 -2345.2758 ENERGY: 1952 317.9009 530.9674 510.0848 4.3912 -10020.6679 268.3702 13.2267 0.0000 0.0000 -8375.7266 0.0000 -2447.2779 -2395.9544 49881.6000 -2447.2779 -2395.9544 BRACKET: 0.00162798 3.23833 -3435.73 -237.037 6216.28 ENERGY: 1953 314.9392 529.3553 510.0978 4.3199 -10016.9103 266.0965 13.1462 0.0000 0.0000 -8378.9555 0.0000 -2388.8233 -2350.0341 49881.6000 -2388.8233 -2350.0341 BRACKET: 0.000651193 0.999603 -3435.73 -237.037 404.478 ENERGY: 1954 314.8467 529.3062 510.1061 4.3174 -10016.6526 265.9657 13.1405 0.0000 0.0000 -8378.9699 0.0000 -2386.0910 -2347.0084 49881.6000 -2386.0910 -2347.0084 BRACKET: 0.000108532 0.0144274 -237.037 -2.91066 404.478 ENERGY: 1955 314.8553 529.3107 510.1053 4.3177 -10016.6784 265.9786 13.1411 0.0000 0.0000 -8378.9698 0.0000 -2386.3572 -2347.3109 49881.6000 -2386.3572 -2347.3109 BRACKET: 4.65138e-05 0.00491992 -237.037 -2.91066 37.8246 ENERGY: 1956 314.8478 529.3067 510.1060 4.3175 -10016.6558 265.9673 13.1406 0.0000 0.0000 -8378.9699 0.0000 -2386.1246 -2347.0466 49881.6000 -2386.1246 -2347.0466 BRACKET: 6.89093e-06 6.22013e-05 -2.91066 2.24013 37.8246 ENERGY: 1957 314.8476 529.3066 510.1060 4.3175 -10016.6552 265.9670 13.1406 0.0000 0.0000 -8378.9699 0.0000 -2386.1179 -2347.0390 49881.6000 -2386.1179 -2347.0390 BRACKET: 8.71535e-07 4.43693e-06 -2.91066 1.21778 2.24013 ENERGY: 1958 314.8475 529.3066 510.1061 4.3175 -10016.6549 265.9669 13.1406 0.0000 0.0000 -8378.9699 0.0000 -2386.1152 -2347.0359 49881.6000 -2386.1152 -2347.0359 BRACKET: 2.4284e-07 2.45158e-06 0.804951 1.21778 2.24013 ENERGY: 1959 314.8476 529.3066 510.1060 4.3175 -10016.6552 265.9670 13.1406 0.0000 0.0000 -8378.9699 0.0000 -2386.1176 -2347.0387 49881.6000 -2386.1176 -2347.0387 BRACKET: 6.9855e-08 2.68944e-06 0.804951 1.17653 1.21778 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1960 314.8476 529.3066 510.1061 4.3175 -10016.6551 265.9670 13.1406 0.0000 0.0000 -8378.9699 0.0000 -2386.1174 -2347.0384 49881.6000 -2386.1174 -2347.0384 BRACKET: 1.32724e-08 1.26897e-06 1.13934 1.17653 1.21778 ENERGY: 1961 314.8476 529.3066 510.1060 4.3175 -10016.6552 265.9670 13.1406 0.0000 0.0000 -8378.9699 0.0000 -2386.1176 -2347.0386 49881.6000 -2386.1176 -2347.0386 BRACKET: 6.28695e-09 2.2584e-06 1.13934 1.17281 1.17653 ENERGY: 1962 314.8476 529.3066 510.1061 4.3175 -10016.6552 265.9670 13.1406 0.0000 0.0000 -8378.9699 0.0000 -2386.1176 -2347.0386 49881.6000 -2386.1176 -2347.0386 BRACKET: 5.65825e-09 2.64537e-06 1.13934 1.16945 1.17281 NEW SEARCH DIRECTION INITIAL STEP: 0.004096 GRADIENT TOLERANCE: 0.691862 ENERGY: 1963 314.6637 528.3201 509.9002 4.2662 -10018.8413 266.7888 13.1819 0.0000 0.0000 -8381.7205 0.0000 -2353.1338 -2331.2522 49881.6000 -2353.1338 -2331.2522 ENERGY: 1964 315.4275 527.9302 509.7504 4.2324 -10021.0796 267.8536 13.2236 0.0000 0.0000 -8382.6619 0.0000 -2331.9006 -2317.2033 49881.6000 -2331.9006 -2317.2033 ENERGY: 1965 319.7945 528.9495 509.6201 4.2175 -10025.7299 270.7396 13.3081 0.0000 0.0000 -8379.1006 0.0000 -2324.6887 -2294.2802 49881.6000 -2324.6887 -2294.2802 BRACKET: 0.00158401 3.56131 -3501.91 -74.5619 6839.88 ENERGY: 1966 315.6938 527.9240 509.7272 4.2278 -10021.5344 268.0962 13.2320 0.0000 0.0000 -8382.6334 0.0000 -2329.0690 -2314.6062 49881.6000 -2329.0690 -2314.6062 BRACKET: 0.000633604 0.941424 -3501.91 -74.5619 612.759 ENERGY: 1967 315.4545 527.9283 509.7478 4.2319 -10021.1281 267.8793 13.2245 0.0000 0.0000 -8382.6619 0.0000 -2331.5672 -2316.9146 49881.6000 -2331.5672 -2316.9146 BRACKET: 0.000539413 0.941424 -3501.91 -74.5619 -0.330652 NEW SEARCH DIRECTION INITIAL STEP: 0.004096 GRADIENT TOLERANCE: 0.664606 ENERGY: 1968 315.0539 527.9911 509.5245 4.1732 -10023.9320 268.5027 13.2706 0.0000 0.0000 -8385.4161 0.0000 -2337.3962 -2316.6551 49881.6000 -2337.3962 -2316.6551 ENERGY: 1969 315.5335 528.5188 509.3613 4.1380 -10026.7804 269.3570 13.3171 0.0000 0.0000 -8386.5547 0.0000 -2354.4585 -2318.0285 49881.6000 -2354.4585 -2318.0285 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1970 319.1545 530.9653 509.2156 4.1385 -10032.6274 271.7901 13.4110 0.0000 0.0000 -8383.9524 0.0000 -2422.2653 -2325.6091 49881.6000 -2422.2653 -2325.6091 BRACKET: 0.00160357 2.60226 -3641.75 -619.861 5503.82 ENERGY: 1971 315.7387 528.6825 509.3355 4.1337 -10027.3641 269.5593 13.3265 0.0000 0.0000 -8386.5877 0.0000 -2359.2898 -2318.5018 49881.6000 -2359.2898 -2318.5018 BRACKET: 0.00106904 2.63523 -619.861 -3.76095 5503.82 ENERGY: 1972 315.9509 528.8435 509.3148 4.1308 -10027.8834 269.7467 13.3349 0.0000 0.0000 -8386.5619 0.0000 -2363.9628 -2318.9861 49881.6000 -2363.9628 -2318.9861 BRACKET: 0.000204544 0.0329712 -619.861 -3.76095 542.597 ENERGY: 1973 315.7587 528.6979 509.3334 4.1334 -10027.4158 269.5777 13.3274 0.0000 0.0000 -8386.5873 0.0000 -2359.7396 -2318.5465 49881.6000 -2359.7396 -2318.5465 BRACKET: 0.000118094 0.0329712 -619.861 -3.76095 50.8357 ENERGY: 1974 315.7407 528.6841 509.3353 4.1337 -10027.3690 269.5611 13.3266 0.0000 0.0000 -8386.5874 0.0000 -2359.3324 -2318.5041 49881.6000 -2359.3324 -2318.5041 BRACKET: 0.000109449 0.0329712 -619.861 -3.76095 1.69543 ENERGY: 1975 315.7389 528.6827 509.3355 4.1337 -10027.3646 269.5595 13.3266 0.0000 0.0000 -8386.5877 0.0000 -2359.2943 -2318.5023 49881.6000 -2359.2943 -2318.5023 BRACKET: 0.000108585 0.0329712 -619.861 -3.76095 -3.21502 ENERGY: 1976 315.7387 528.6825 509.3355 4.1337 -10027.3641 269.5593 13.3265 0.0000 0.0000 -8386.5877 0.0000 -2359.2902 -2318.5019 49881.6000 -2359.2902 -2318.5019 BRACKET: 9.60556e-08 1.70274e-06 -3.76095 -3.70639 -3.21502 ENERGY: 1977 315.7388 528.6826 509.3355 4.1337 -10027.3641 269.5593 13.3265 0.0000 0.0000 -8386.5877 0.0000 -2359.2906 -2318.5019 49881.6000 -2359.2906 -2318.5019 BRACKET: 1.82506e-08 4.35106e-07 -3.76095 -3.70639 -3.65726 ENERGY: 1978 315.7388 528.6825 509.3355 4.1337 -10027.3641 269.5593 13.3265 0.0000 0.0000 -8386.5877 0.0000 -2359.2903 -2318.5019 49881.6000 -2359.2903 -2318.5019 BRACKET: 1.04701e-08 1.45025e-06 -3.76095 -3.70639 -3.70149 ENERGY: 1979 315.7387 528.6825 509.3355 4.1337 -10027.3641 269.5593 13.3265 0.0000 0.0000 -8386.5877 0.0000 -2359.2902 -2318.5019 49881.6000 -2359.2902 -2318.5019 BRACKET: 8.645e-10 1.61271e-06 -3.70639 -3.70591 -3.70149 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1980 315.7387 528.6825 509.3355 4.1337 -10027.3641 269.5593 13.3265 0.0000 0.0000 -8386.5877 0.0000 -2359.2902 -2318.5019 49881.6000 -2359.2902 -2318.5019 BRACKET: 1.64255e-10 7.93365e-07 -3.70639 -3.70591 -3.70546 NEW SEARCH DIRECTION INITIAL STEP: 0.004096 GRADIENT TOLERANCE: 0.680339 ENERGY: 1981 315.0479 528.7969 509.0930 4.1129 -10030.1614 270.4522 13.3737 0.0000 0.0000 -8389.2849 0.0000 -2335.3797 -2297.3383 49881.6000 -2335.3797 -2297.3383 ENERGY: 1982 315.4059 529.3256 508.9095 4.1081 -10033.0021 271.5908 13.4212 0.0000 0.0000 -8390.2410 0.0000 -2323.0005 -2277.9085 49881.6000 -2323.0005 -2277.9085 ENERGY: 1983 319.2723 531.6271 508.7202 4.1467 -10038.8262 274.6477 13.5172 0.0000 0.0000 -8386.8950 0.0000 -2332.7127 -2244.0756 49881.6000 -2332.7127 -2244.0756 BRACKET: 0.00157123 3.34594 -3492.16 -164.549 6572.54 ENERGY: 1984 315.6034 529.4811 508.8799 4.1090 -10033.5760 271.8488 13.4308 0.0000 0.0000 -8390.2230 0.0000 -2321.9095 -2274.2308 49881.6000 -2321.9095 -2274.2308 BRACKET: 0.000628493 0.956088 -3492.16 -164.549 503.631 ENERGY: 1985 315.4504 529.3622 508.9020 4.1083 -10033.1428 271.6530 13.4236 0.0000 0.0000 -8390.2433 0.0000 -2322.6936 -2277.0043 49881.6000 -2322.6936 -2277.0043 BRACKET: 0.000104749 0.0203083 -164.549 -0.992832 503.631 ENERGY: 1986 315.4646 529.3736 508.8997 4.1083 -10033.1859 271.6723 13.4243 0.0000 0.0000 -8390.2430 0.0000 -2322.6025 -2276.7243 49881.6000 -2322.6025 -2276.7243 BRACKET: 3.35664e-05 0.00235992 -164.549 -0.992832 49.4244 ENERGY: 1987 315.4518 529.3633 508.9018 4.1083 -10033.1469 271.6549 13.4236 0.0000 0.0000 -8390.2432 0.0000 -2322.6831 -2276.9749 49881.6000 -2322.6831 -2276.9749 BRACKET: 2.64482e-05 0.00235992 -164.549 -0.992832 4.04453 ENERGY: 1988 315.4506 529.3623 508.9020 4.1083 -10033.1432 271.6532 13.4236 0.0000 0.0000 -8390.2433 0.0000 -2322.6927 -2277.0015 49881.6000 -2322.6927 -2277.0015 BRACKET: 7.90916e-07 0.000145265 -0.992832 -0.4885 4.04453 NEW SEARCH DIRECTION INITIAL STEP: 0.004096 GRADIENT TOLERANCE: 0.675305 ENERGY: 1989 315.0693 529.0599 508.6417 4.0948 -10035.8265 272.5966 13.4691 0.0000 0.0000 -8392.8952 0.0000 -2312.6444 -2286.4882 49881.6000 -2312.6444 -2286.4882 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1990 315.7413 529.1590 508.4370 4.1047 -10038.5487 273.7920 13.5149 0.0000 0.0000 -8393.7998 0.0000 -2314.0947 -2297.6425 49881.6000 -2314.0947 -2297.6425 ENERGY: 1991 320.2616 530.5630 508.1948 4.1940 -10044.1120 276.9905 13.6075 0.0000 0.0000 -8390.3005 0.0000 -2351.2082 -2324.6150 49881.6000 -2351.2082 -2324.6150 BRACKET: 0.00156446 3.49927 -3415.34 -51.9825 6788.46 ENERGY: 1992 316.0023 529.2271 508.4027 4.1094 -10039.0970 274.0625 13.5241 0.0000 0.0000 -8393.7689 0.0000 -2315.7498 -2300.0571 49881.6000 -2315.7498 -2300.0571 BRACKET: 0.000625782 0.904578 -3415.34 -51.9825 624.57 ENERGY: 1993 315.7655 529.1651 508.4335 4.1051 -10038.6039 273.8186 13.5158 0.0000 0.0000 -8393.8003 0.0000 -2314.2438 -2297.8852 49881.6000 -2314.2438 -2297.8852 BRACKET: 0.000104297 0.0314121 -51.9825 15.6094 624.57 ENERGY: 1994 315.7625 529.1644 508.4339 4.1051 -10038.5971 273.8153 13.5157 0.0000 0.0000 -8393.8003 0.0000 -2314.2250 -2297.8551 49881.6000 -2314.2250 -2297.8551 BRACKET: 9.51497e-05 0.0314121 7.29712 15.6094 624.57 ENERGY: 1995 315.7650 529.1650 508.4335 4.1051 -10038.6028 273.8181 13.5158 0.0000 0.0000 -8393.8003 0.0000 -2314.2408 -2297.8805 49881.6000 -2314.2408 -2297.8805 BRACKET: 9.40685e-05 0.0314121 14.3055 15.6094 624.57 ENERGY: 1996 315.7654 529.1651 508.4335 4.1051 -10038.6037 273.8185 13.5158 0.0000 0.0000 -8393.8003 0.0000 -2314.2434 -2297.8846 49881.6000 -2314.2434 -2297.8846 BRACKET: 2.01157e-07 8.61396e-06 14.3055 15.4269 15.6094 ENERGY: 1997 315.7654 529.1651 508.4335 4.1051 -10038.6036 273.8185 13.5158 0.0000 0.0000 -8393.8003 0.0000 -2314.2431 -2297.8841 49881.6000 -2314.2431 -2297.8841 BRACKET: 4.86258e-08 2.80286e-06 15.2943 15.4269 15.6094 ENERGY: 1998 315.7654 529.1651 508.4335 4.1051 -10038.6037 273.8185 13.5158 0.0000 0.0000 -8393.8003 0.0000 -2314.2434 -2297.8845 49881.6000 -2314.2434 -2297.8845 BRACKET: 3.02129e-08 2.08359e-06 15.4136 15.4269 15.6094 ENERGY: 1999 315.7654 529.1651 508.4335 4.1051 -10038.6037 273.8185 13.5158 0.0000 0.0000 -8393.8003 0.0000 -2314.2434 -2297.8846 49881.6000 -2314.2434 -2297.8846 BRACKET: 2.04587e-09 2.10995e-06 15.4136 15.4256 15.4269 TIMING: 2000 CPU: 370.919, 0.171444/step Wall: 370.919, 0.171444/step, 0 hours remaining, 11104 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2000 315.7654 529.1651 508.4335 4.1051 -10038.6037 273.8185 13.5158 0.0000 0.0000 -8393.8003 0.0000 -2314.2434 -2297.8846 49881.6000 -2314.2434 -2297.8846 WRITING COORDINATES TO DCD FILE AT STEP 2000 TCL: Writing to files with basename min_all. WRITING EXTENDED SYSTEM TO OUTPUT FILE AT STEP 2000 WRITING COORDINATES TO OUTPUT FILE AT STEP 2000 WRITING VELOCITIES TO OUTPUT FILE AT STEP 2000 TCL: Running for 3000 steps ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2000 315.7654 529.1651 508.4335 4.1051 -10038.6037 273.8185 13.5158 0.0000 0.0000 -8393.8003 0.0000 -2314.2434 -2297.8846 49881.6000 -2314.2434 -2297.8846 OPENING EXTENDED SYSTEM TRAJECTORY FILE ENERGY: 2010 346.8652 545.0254 508.5817 5.7295 -10038.0940 273.8190 13.5827 0.0000 231.8639 -8112.6264 17.6426 -2132.3510 -2096.0617 49881.6000 -2113.8303 -2081.0035 ENERGY: 2020 373.1981 577.0792 511.2702 7.7484 -10032.2728 291.0961 13.6639 0.0000 397.1801 -7861.0368 30.2215 -2070.2401 -2030.1566 49881.6000 -2043.2035 -2024.5575 ENERGY: 2030 384.5706 625.8330 516.5396 7.2083 -10038.3394 331.1762 13.6275 0.0000 544.5480 -7614.8362 41.4348 -1492.4748 -1505.0212 49881.6000 -1720.0886 -1697.4574 ENERGY: 2040 407.3792 665.3238 521.9140 9.9545 -10023.6812 362.3931 13.5922 0.0000 658.5476 -7384.5768 50.1091 -1472.1110 -1552.6414 49881.6000 -1398.4328 -1363.5936 ENERGY: 2050 430.0339 696.8362 525.7914 10.2838 -9991.0151 378.0357 13.8045 0.0000 752.5223 -7183.7073 57.2596 -897.6431 -972.1424 49881.6000 -1309.9108 -1267.2977 ENERGY: 2060 444.4765 714.5250 529.3364 12.7414 -9953.1792 384.3725 14.0261 0.0000 852.4999 -7001.2013 64.8669 -1130.1882 -1219.3582 49881.6000 -905.1891 -866.6174 ENERGY: 2070 457.5101 758.7147 540.6331 10.6675 -9925.8259 392.1693 13.9333 0.0000 948.8155 -6803.3824 72.1956 -936.5993 -1039.2198 49881.6000 -1279.8142 -1224.4499 ENERGY: 2080 461.4270 800.7240 546.3848 10.5991 -9896.8295 399.1212 13.9747 0.0000 1036.2091 -6628.3897 78.8454 -1229.6069 -1205.0281 49881.6000 -1029.0039 -997.4735 ENERGY: 2090 501.7004 813.3385 555.8519 10.2335 -9858.9854 406.0982 14.0130 0.0000 1119.2266 -6438.5232 85.1622 -455.2196 -370.7631 49881.6000 -760.3330 -724.0480 Info: Initial time: 8 CPUs 0.0911322 s/step 1.05477 days/ns 11104 kB memory TIMING: 2100 CPU: 380.721, 0.0911345/step Wall: 380.721, 0.0911345/step, 0.0734139 hours remaining, 11104 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2100 490.7653 850.0918 561.2848 13.3240 -9826.9842 413.6750 13.8854 0.0000 1195.8685 -6288.0893 90.9939 -297.3225 -274.5852 49881.6000 -162.5672 -145.2606 WRITING COORDINATES TO DCD FILE AT STEP 2100 ENERGY: 2110 503.2225 862.1525 562.9700 14.1723 -9802.8298 413.7108 13.8348 0.0000 1285.6613 -6147.1058 97.8263 -598.4408 -604.1947 49881.6000 -446.9399 -410.4947 ENERGY: 2120 509.8032 902.7067 571.4903 15.1741 -9770.3462 402.3515 13.8901 0.0000 1325.7650 -6029.1652 100.8778 -448.4163 -711.7858 49881.6000 -602.8472 -576.6369 ENERGY: 2130 525.1756 900.3152 575.3689 11.2197 -9732.3755 402.8102 14.1867 0.0000 1419.6251 -5883.6741 108.0196 38.1991 -309.7636 49881.6000 -458.6915 -398.0926 ENERGY: 2140 541.2506 943.2960 576.0659 13.6640 -9695.1391 380.7550 14.2676 0.0000 1456.2378 -5769.6023 110.8055 -449.3896 -911.0075 49881.6000 -658.5424 -607.1977 ENERGY: 2150 559.7806 958.0570 577.5447 17.0579 -9650.4427 368.0277 14.3935 0.0000 1502.5271 -5653.0541 114.3277 177.7897 -113.2917 49881.6000 -591.8475 -497.6026 ENERGY: 2160 560.9186 975.5341 580.5853 15.3345 -9621.1274 356.7358 14.2689 0.0000 1557.5887 -5560.1615 118.5173 -232.5193 -363.7905 49881.6000 -112.0121 -44.9616 ENERGY: 2170 578.9226 992.3445 579.1859 17.8625 -9602.6308 368.6347 14.2613 0.0000 1575.6704 -5475.7489 119.8932 -1173.8449 -1138.6620 49881.6000 -761.4500 -751.3695 ENERGY: 2180 578.2463 1034.3350 577.1037 15.2225 -9570.7586 359.6895 14.5049 0.0000 1631.6930 -5359.9639 124.1559 -719.8343 -721.9404 49881.6000 -980.3153 -980.6553 ENERGY: 2190 572.7019 1051.2389 581.9802 22.6217 -9538.9569 339.3226 14.5081 0.0000 1713.2029 -5243.3805 130.3580 -100.8772 -206.3683 49881.6000 -128.8987 -125.4855 TIMING: 2200 CPU: 389.085, 0.0836364/step Wall: 389.085, 0.0836364/step, 0.0650505 hours remaining, 11104 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2200 583.2985 1049.3707 586.4496 18.6922 -9514.5513 360.3287 14.7966 0.0000 1759.8826 -5141.7323 133.9099 -367.1752 -753.2108 49881.6000 -616.9727 -566.3267 WRITING COORDINATES TO DCD FILE AT STEP 2200 ENERGY: 2210 608.6294 1049.5741 594.8727 24.9530 -9492.0025 364.6432 15.1455 0.0000 1785.5582 -5048.6265 135.8636 -87.7660 -488.2934 49881.6000 -612.1663 -543.0060 ENERGY: 2220 584.6620 1091.4055 597.5768 22.2416 -9476.7742 353.2286 15.2999 0.0000 1865.6278 -4946.7320 141.9561 787.9506 351.6800 49881.6000 -134.8054 -73.5663 ENERGY: 2230 612.2752 1096.8738 603.4768 21.3784 -9460.9371 335.9423 15.3672 0.0000 1905.6385 -4869.9850 145.0005 537.3313 263.2671 49881.6000 386.5433 491.5692 ENERGY: 2240 624.8632 1127.4863 602.3317 23.7427 -9432.7103 296.7796 15.2629 0.0000 1935.9791 -4806.2648 147.3091 -553.3108 -632.5145 49881.6000 -232.6960 -176.3887 ENERGY: 2250 623.2884 1137.0902 607.7419 25.0353 -9411.5680 284.5899 15.4165 0.0000 1967.8676 -4750.5382 149.7355 -1012.5020 -895.8786 49881.6000 -799.8257 -781.8826 ENERGY: 2260 644.2833 1151.7781 614.5558 27.5544 -9440.3877 306.3409 15.5941 0.0000 2015.5969 -4664.6843 153.3673 -331.0506 -306.3173 49881.6000 -531.7073 -542.2771 ENERGY: 2270 644.3019 1167.3954 621.1778 23.2246 -9422.6688 328.3223 15.4644 0.0000 2038.1978 -4584.5847 155.0870 46.8379 -155.9358 49881.6000 -112.9674 -107.1568 ENERGY: 2280 663.4597 1186.1552 620.5491 23.0168 -9400.0700 320.9789 15.4922 0.0000 2020.1260 -4550.2922 153.7119 301.6622 -277.3108 49881.6000 -145.8390 -111.2507 ENERGY: 2290 663.6084 1182.7570 628.5696 20.4383 -9387.4837 329.9851 15.7686 0.0000 2063.8464 -4482.5104 157.0386 276.8390 -405.6329 49881.6000 -560.3487 -463.3004 Info: Benchmark time: 8 CPUs 0.0840591 s/step 0.972906 days/ns 11104 kB memory TIMING: 2300 CPU: 397.491, 0.0840611/step Wall: 397.491, 0.0840611/step, 0.0630458 hours remaining, 11104 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2300 657.6466 1194.5691 636.7125 24.8669 -9384.9983 344.2645 16.0143 0.0000 2076.3612 -4434.5633 157.9909 1062.4967 434.4489 49881.6000 79.5099 177.9559 WRITING COORDINATES TO DCD FILE AT STEP 2300 ENERGY: 2310 657.3300 1214.5111 645.3094 21.0295 -9384.2646 342.1289 16.4164 0.0000 2131.5996 -4355.9397 162.1940 636.0174 229.0881 49881.6000 361.0998 412.7466 ENERGY: 2320 670.3846 1223.6983 656.9860 23.2994 -9364.9161 320.2317 16.4686 0.0000 2163.3265 -4290.5209 164.6081 -1.6163 -300.4582 49881.6000 -26.0242 23.1139 ENERGY: 2330 684.0946 1230.1049 656.6680 23.2816 -9355.0254 319.4151 16.5967 0.0000 2189.3008 -4235.5637 166.5845 288.5808 98.1985 49881.6000 -162.0333 -121.4281 ENERGY: 2340 715.7767 1235.7326 643.7640 28.1458 -9356.6416 342.0784 16.6101 0.0000 2173.2453 -4201.2887 165.3628 12.0678 -87.8753 49881.6000 111.0511 144.0125 ENERGY: 2350 700.0567 1232.6409 633.7070 25.7426 -9346.5360 344.6005 16.6193 0.0000 2261.8730 -4131.2960 172.1065 106.1322 -114.0740 49881.6000 -39.2170 -30.8391 ENERGY: 2360 685.5922 1234.3767 641.7477 25.5116 -9301.0929 347.8502 17.0412 0.0000 2254.5580 -4094.4153 171.5499 562.5943 141.0340 49881.6000 -79.8755 -39.4801 ENERGY: 2370 695.6499 1230.8360 644.0751 17.3146 -9298.1388 339.9110 17.0232 0.0000 2276.3412 -4076.9878 173.2074 893.6491 345.5365 49881.6000 351.1063 396.8292 ENERGY: 2380 724.4110 1252.4013 652.0295 19.9848 -9303.4267 346.8772 17.2890 0.0000 2260.9770 -4029.4569 172.0383 423.2449 -292.3074 49881.6000 17.5949 63.8977 ENERGY: 2390 706.7168 1247.3329 644.8685 20.6800 -9279.2143 356.0860 17.3809 0.0000 2314.5752 -3971.5738 176.1166 1205.2069 512.6895 49881.6000 45.4875 141.6670 TIMING: 2400 CPU: 405.929, 0.0843813/step Wall: 405.929, 0.0843813/step, 0.060942 hours remaining, 11104 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2400 715.7023 1234.7688 639.0542 23.7982 -9277.1261 356.8948 17.4160 0.0000 2362.6216 -3926.8703 179.7725 598.1120 118.7541 49881.6000 402.5835 471.6239 WRITING COORDINATES TO DCD FILE AT STEP 2400 ENERGY: 2410 756.8424 1290.4809 635.5196 22.6988 -9275.5564 330.0779 17.2070 0.0000 2345.5514 -3877.1785 178.4736 -183.9058 -367.2603 49881.6000 -304.9532 -240.6595 ENERGY: 2420 723.3163 1250.4659 647.1070 19.9815 -9248.1311 328.4616 17.1489 0.0000 2417.8957 -3843.7543 183.9783 677.6127 711.3777 49881.6000 67.3308 114.8318 ENERGY: 2430 728.0349 1302.0123 648.5361 23.6447 -9251.8802 330.5061 17.2035 0.0000 2435.6524 -3766.2901 185.3294 697.4742 838.4183 49881.6000 1020.3460 1063.7067 ENERGY: 2440 736.1033 1321.4673 652.0462 23.3721 -9219.6267 307.9127 17.0495 0.0000 2457.1743 -3704.5014 186.9670 -20.3151 -119.2869 49881.6000 315.8242 299.5864 ENERGY: 2450 747.6153 1339.6924 651.1054 19.8376 -9206.6151 290.7238 16.8748 0.0000 2479.6548 -3661.1111 188.6776 459.2236 166.4742 49881.6000 -34.8994 9.2427 ENERGY: 2460 756.2365 1315.8299 658.5927 17.1235 -9191.6778 300.3449 16.6722 0.0000 2499.7861 -3627.0921 190.2094 709.7392 105.4829 49881.6000 251.6844 316.0084 ENERGY: 2470 759.7932 1329.2482 660.0192 21.0307 -9196.9250 328.2978 16.5899 0.0000 2513.1007 -3568.8452 191.2225 -180.8329 -800.3724 49881.6000 -512.9581 -404.7514 ENERGY: 2480 816.5589 1333.6789 642.8039 20.7099 -9179.0027 309.0019 16.7645 0.0000 2554.8444 -3484.6404 194.3988 558.0136 -95.8482 49881.6000 -590.0788 -523.7793 ENERGY: 2490 764.8215 1367.9129 637.0433 22.5364 -9162.1851 303.5540 16.5806 0.0000 2613.0231 -3436.7134 198.8256 1761.9166 1310.8530 49881.6000 712.8229 837.6116 Info: Benchmark time: 8 CPUs 0.0850178 s/step 0.984002 days/ns 11104 kB memory TIMING: 2500 CPU: 414.431, 0.0850198/step Wall: 414.431, 0.0850198/step, 0.0590416 hours remaining, 11104 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2500 758.7680 1392.8044 635.1436 20.0926 -9154.6886 323.4468 16.4464 0.0000 2585.2286 -3422.7583 196.7107 730.9850 490.4937 49881.6000 912.5573 1006.9289 WRITING COORDINATES TO DCD FILE AT STEP 2500 ENERGY: 2510 801.8319 1362.7882 639.2479 19.1192 -9130.1192 326.9261 16.6494 0.0000 2583.6291 -3379.9273 196.5890 7.7270 143.8383 49881.6000 103.5245 136.7938 ENERGY: 2520 775.4295 1345.8097 644.6717 22.2713 -9141.9883 334.5262 16.9990 0.0000 2660.6031 -3341.6780 202.4460 1166.0640 1366.3030 49881.6000 885.6215 898.4627 ENERGY: 2530 802.8966 1375.5591 659.7096 24.3766 -9150.0773 322.1478 16.9644 0.0000 2654.3223 -3294.1008 201.9681 157.5238 93.0480 49881.6000 957.5589 937.6252 ENERGY: 2540 799.2154 1384.0302 657.8656 21.2970 -9128.9550 329.6960 16.9734 0.0000 2672.7658 -3247.1117 203.3714 541.3949 42.1727 49881.6000 -243.1381 -200.8919 ENERGY: 2550 800.5546 1410.7557 660.6849 21.5268 -9132.3705 339.2846 17.0319 0.0000 2669.5905 -3212.9415 203.1298 1439.3418 618.0631 49881.6000 435.1032 504.1739 ENERGY: 2560 811.6011 1399.8198 655.6340 23.3913 -9097.5518 313.2878 17.2251 0.0000 2705.3046 -3171.2881 205.8473 1461.4612 422.0106 49881.6000 472.2395 582.8059 ENERGY: 2570 826.3286 1443.6660 643.6899 29.7673 -9067.8458 285.6843 17.2284 0.0000 2709.9275 -3111.5540 206.1991 930.3236 99.5955 49881.6000 90.2475 239.9940 ENERGY: 2580 834.6270 1441.3603 641.0259 24.4521 -9092.8812 277.9176 17.1972 0.0000 2764.4809 -3091.8202 210.3501 690.2127 224.2768 49881.6000 -3.4615 141.4738 ENERGY: 2590 842.1485 1444.1762 648.8860 24.0503 -9076.9689 282.5600 17.0943 0.0000 2740.8823 -3077.1714 208.5544 -90.6127 -43.0154 49881.6000 21.5127 86.8527 TIMING: 2600 CPU: 422.93, 0.0849912/step Wall: 422.93, 0.0849912/step, 0.0566608 hours remaining, 11104 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2600 814.7201 1445.7787 659.1353 25.0280 -9055.7774 276.2868 16.9450 0.0000 2768.6232 -3049.2603 210.6652 591.3184 717.9920 49881.6000 329.2055 358.2478 WRITING COORDINATES TO DCD FILE AT STEP 2600 ENERGY: 2610 843.5388 1457.2128 659.6131 18.8762 -9066.2507 283.6493 16.7076 0.0000 2760.6233 -3026.0296 210.0565 -151.8283 -20.0673 49881.6000 446.6971 454.3990 ENERGY: 2620 842.6707 1429.4438 670.1123 29.1161 -9043.3102 264.4257 16.3695 0.0000 2760.1088 -3031.0633 210.0174 -180.1304 -473.6930 49881.6000 -345.9344 -346.7306 ENERGY: 2630 840.2170 1413.7431 655.6255 26.5442 -9005.7208 248.4861 16.4421 0.0000 2826.2763 -2978.3865 215.0521 913.9675 240.6393 49881.6000 -132.9170 -88.5710 ENERGY: 2640 851.3875 1429.6382 646.3465 19.1211 -8979.3806 242.6567 16.4230 0.0000 2794.4093 -2979.3983 212.6273 1513.5979 445.5119 49881.6000 434.6375 546.4611 ENERGY: 2650 867.3064 1468.2612 648.1168 21.1039 -8995.4993 228.2312 16.5004 0.0000 2809.0592 -2936.9201 213.7420 812.2826 -221.8757 49881.6000 -190.5579 -42.0140 ENERGY: 2660 871.2150 1404.8777 649.4737 22.6585 -8970.4212 211.0137 17.0234 0.0000 2901.4226 -2892.7366 220.7700 1497.6966 709.3273 49881.6000 287.4326 407.3059 ENERGY: 2670 899.1522 1420.8267 658.4612 25.4377 -8956.3515 223.0157 17.5407 0.0000 2820.3448 -2891.5723 214.6008 643.8745 89.0609 49881.6000 313.1331 439.0970 ENERGY: 2680 872.7152 1450.9080 662.7806 19.5634 -8948.9580 241.7473 17.5922 0.0000 2836.5909 -2847.0603 215.8369 60.7327 -248.0581 49881.6000 -176.5761 -121.7556 ENERGY: 2690 887.6366 1458.1526 674.9427 22.6443 -8981.3071 229.7933 17.5326 0.0000 2854.9786 -2835.6264 217.2360 -447.7126 -407.4498 49881.6000 -538.8840 -441.0409 TIMING: 2700 CPU: 431.447, 0.0851662/step Wall: 431.447, 0.0851662/step, 0.0544117 hours remaining, 11104 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2700 898.0279 1429.9435 675.5314 20.5738 -8976.6916 240.8836 17.6229 0.0000 2914.1041 -2780.0045 221.7349 -19.0644 178.8852 49881.6000 18.5420 -17.8518 WRITING COORDINATES TO DCD FILE AT STEP 2700 ENERGY: 2710 884.0208 1459.6068 660.6400 18.2101 -8943.1644 275.0603 17.5162 0.0000 2850.0390 -2778.0713 216.8602 2.1621 2.5743 49881.6000 56.6364 53.5611 ENERGY: 2720 873.9113 1473.3238 658.5345 18.7398 -8952.3346 269.5200 17.6956 0.0000 2899.5240 -2741.0856 220.6255 1069.7287 579.9024 49881.6000 439.7534 444.1571 ENERGY: 2730 894.3848 1482.2965 666.2537 18.6948 -8976.3343 240.6946 17.8648 0.0000 2963.8818 -2692.2633 225.5225 354.4665 -506.3442 49881.6000 -130.0639 -50.4646 ENERGY: 2740 899.4760 1505.5638 665.0389 18.4411 -8976.7846 221.6387 17.6138 0.0000 3031.0340 -2617.9782 230.6321 1801.8922 514.3191 49881.6000 -71.6386 57.7848 ENERGY: 2750 906.1215 1490.5946 675.0773 18.5735 -8970.2442 259.6593 17.7923 0.0000 3016.3582 -2586.0675 229.5155 1476.8139 107.9950 49881.6000 247.3728 379.2568 ENERGY: 2760 908.9128 1497.1386 667.8278 25.3587 -8955.8473 245.3281 17.8107 0.0000 3025.7388 -2567.7318 230.2292 594.0372 -599.8721 49881.6000 -514.5738 -334.3453 ENERGY: 2770 895.8519 1493.3362 677.3582 19.8533 -8925.4224 262.3386 17.7209 0.0000 2982.8795 -2576.0838 226.9681 1178.3398 307.6590 49881.6000 -236.4725 -141.7541 ENERGY: 2780 921.1730 1484.0858 673.7694 20.2190 -8949.8012 238.8305 17.4305 0.0000 3038.6252 -2555.6679 231.2098 -14.4301 -492.0864 49881.6000 118.2459 182.4704 ENERGY: 2790 933.6388 1476.3991 672.9609 17.4817 -8930.9772 231.3496 17.0543 0.0000 3047.4302 -2534.6626 231.8797 -171.9469 -480.6250 49881.6000 -709.6669 -697.9514 TIMING: 2800 CPU: 439.998, 0.0855096/step Wall: 439.998, 0.0855096/step, 0.0522559 hours remaining, 11104 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2800 896.6528 1476.5471 676.8905 36.0241 -8912.0777 260.5840 17.5468 0.0000 3025.0279 -2522.8046 230.1751 1244.9021 854.6997 49881.6000 488.7651 450.0281 WRITING COORDINATES TO DCD FILE AT STEP 2800 ENERGY: 2810 919.4109 1515.9236 664.5456 24.1782 -8955.8797 256.6453 17.6069 0.0000 3041.2691 -2516.3001 231.4109 649.2546 5.3464 49881.6000 417.8407 488.3594 ENERGY: 2820 909.9797 1483.1313 685.6258 23.0740 -8882.1242 246.3331 17.9591 0.0000 3027.0824 -2488.9387 230.3315 557.5073 -397.6532 49881.6000 -456.8009 -413.7207 ENERGY: 2830 918.5901 1484.3467 676.4218 25.2829 -8905.6315 225.2640 18.2431 0.0000 3099.0200 -2458.4629 235.8052 1937.9183 768.2096 49881.6000 180.9733 304.8506 ENERGY: 2840 918.9773 1496.6400 686.5836 29.8349 -8888.9483 235.5251 18.4483 0.0000 3058.2520 -2444.6872 232.7032 1243.3830 -81.5552 49881.6000 234.5756 368.1555 ENERGY: 2850 951.4582 1498.1399 681.8234 21.9434 -8918.1167 239.2204 19.3010 0.0000 3081.2119 -2425.0184 234.4502 342.7192 -628.6202 49881.6000 -670.5881 -527.9348 ENERGY: 2860 942.5924 1503.3256 693.7162 25.7943 -8912.9704 247.3043 19.5271 0.0000 3096.6588 -2384.0518 235.6255 1026.0830 391.1883 49881.6000 -183.5458 -64.3242 ENERGY: 2870 920.4355 1486.0669 698.1302 28.1675 -8914.6524 237.8997 19.5894 0.0000 3173.6241 -2350.7391 241.4819 270.6719 -76.1932 49881.6000 362.1657 383.5666 ENERGY: 2880 948.0996 1492.3876 674.9731 24.9162 -8877.3237 222.3276 19.9754 0.0000 3163.5729 -2331.0712 240.7171 -483.0219 -685.5212 49881.6000 -543.2803 -527.0526 ENERGY: 2890 941.9005 1556.8526 686.2355 26.7934 -8895.1295 224.1302 20.2392 0.0000 3158.2069 -2280.7712 240.3088 -300.0794 -509.4201 49881.6000 -545.1564 -530.4765 TIMING: 2900 CPU: 448.578, 0.0858021/step Wall: 448.578, 0.0858021/step, 0.0500512 hours remaining, 11104 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2900 952.7556 1534.4610 689.9126 28.2859 -8912.8665 214.5970 20.2105 0.0000 3212.2876 -2260.3563 244.4238 320.3390 -195.8411 49881.6000 -329.0659 -292.7376 WRITING COORDINATES TO DCD FILE AT STEP 2900 ENERGY: 2910 952.6076 1525.0427 684.6977 25.4126 -8873.2347 207.9025 20.3859 0.0000 3191.2257 -2265.9601 242.8212 355.8483 -546.6147 49881.6000 -401.1010 -331.2690 ENERGY: 2920 939.9161 1506.4941 675.1318 27.5828 -8847.7407 233.9583 20.7164 0.0000 3170.6275 -2273.3137 241.2539 1839.5072 538.1827 49881.6000 35.5680 111.0277 ENERGY: 2930 930.1738 1554.7032 674.7107 31.1223 -8852.3839 233.9034 20.7033 0.0000 3131.4816 -2275.5856 238.2752 1195.4306 -213.1076 49881.6000 104.8272 281.3435 ENERGY: 2940 993.8422 1536.4829 695.6573 26.8402 -8793.2382 161.9642 20.5735 0.0000 3131.2453 -2226.6327 238.2572 141.1511 -970.0424 49881.6000 -832.6503 -650.0131 ENERGY: 2950 971.0740 1521.2117 691.6795 22.0463 -8754.0356 139.1211 20.5589 0.0000 3192.2257 -2196.1184 242.8973 -276.5312 -656.8129 49881.6000 -1120.5097 -985.2575 ENERGY: 2960 969.5663 1548.6867 698.3355 26.7927 -8795.8416 135.4783 20.6036 0.0000 3197.0704 -2199.3081 243.2659 8.8934 -69.9998 49881.6000 -150.5610 -82.6861 ENERGY: 2970 985.5045 1516.2148 702.8781 30.9151 -8797.4788 151.3807 20.6588 0.0000 3225.7142 -2164.2126 245.4454 -1551.1300 -1330.0790 49881.6000 -829.1683 -837.5921 ENERGY: 2980 976.9858 1567.5802 695.1442 22.8299 -8748.6558 144.4424 20.4204 0.0000 3163.6448 -2157.6081 240.7225 -814.0591 -803.6482 49881.6000 -1243.2410 -1208.2205 ENERGY: 2990 968.7774 1542.6008 700.1696 22.7242 -8756.5214 147.3560 20.1866 0.0000 3191.7844 -2162.9224 242.8637 788.5014 492.3254 49881.6000 -68.7729 -65.0213 TIMING: 3000 CPU: 457.222, 0.0864434/step Wall: 457.222, 0.0864434/step, 0.0480241 hours remaining, 11104 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3000 987.2900 1529.8796 687.6900 19.7010 -8796.1939 162.7612 19.9464 0.0000 3219.0904 -2169.8353 244.9414 999.0951 181.5274 49881.6000 395.7840 480.8905 WRITING COORDINATES TO DCD FILE AT STEP 3000 ENERGY: 3010 975.9365 1556.5536 676.1683 19.8697 -8819.3365 171.2980 19.5714 0.0000 3289.8365 -2110.1026 250.3245 1250.5065 -76.1979 49881.6000 -141.6832 -33.0961 ENERGY: 3020 974.3218 1523.3851 672.3231 25.7430 -8747.4874 184.5308 19.2683 0.0000 3281.8571 -2066.0582 249.7173 821.8479 -519.6042 49881.6000 -517.3202 -319.2433 ENERGY: 3030 1004.3180 1533.1425 682.9661 28.1706 -8774.8421 159.7385 19.5128 0.0000 3293.8603 -2053.1332 250.6307 651.4634 -332.7905 49881.6000 -627.9424 -467.3276 ENERGY: 3040 980.4613 1596.3312 684.3581 21.0135 -8855.3782 165.0034 19.3293 0.0000 3345.4918 -2043.3895 254.5593 877.1150 375.5635 49881.6000 -54.8539 75.2829 ENERGY: 3050 1009.1179 1548.5400 688.6659 24.4760 -8845.8962 206.3915 19.2858 0.0000 3313.9587 -2035.4604 252.1600 207.8220 214.7309 49881.6000 340.6974 411.0399 ENERGY: 3060 1016.3144 1535.3018 687.4090 21.1170 -8812.5503 205.2190 19.1686 0.0000 3292.0719 -2035.9487 250.4946 -652.1754 -664.3596 49881.6000 -252.0159 -286.2392 ENERGY: 3070 1006.6704 1598.5294 679.8262 23.4002 -8822.5533 208.0675 19.3686 0.0000 3250.2680 -2036.4231 247.3137 512.9243 76.1111 49881.6000 -339.2791 -360.0076 ENERGY: 3080 1003.3105 1574.5861 684.8728 22.3334 -8860.2048 224.8433 19.6601 0.0000 3315.1138 -2015.4848 252.2478 1446.6574 378.7775 49881.6000 322.4547 393.2695 ENERGY: 3090 1003.4221 1563.2560 684.3598 22.7966 -8862.0408 227.7832 19.6413 0.0000 3353.7789 -1987.0027 255.1899 1130.0077 -249.7387 49881.6000 -122.3716 10.3726 TIMING: 3100 CPU: 465.87, 0.0864749/step Wall: 465.87, 0.0864749/step, 0.0456395 hours remaining, 11104 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3100 1003.7855 1567.3121 688.2921 25.8922 -8850.7334 240.7359 20.1598 0.0000 3359.6507 -1944.9049 255.6367 1621.1145 232.3970 49881.6000 -286.0500 -99.9753 WRITING COORDINATES TO DCD FILE AT STEP 3100 ENERGY: 3110 1017.0440 1594.1620 685.4475 22.3909 -8803.6034 231.0489 20.3252 0.0000 3284.8196 -1948.3653 249.9428 996.9871 -39.6903 49881.6000 -14.4029 155.7575 ENERGY: 3120 1030.0648 1539.5087 673.9194 30.6357 -8818.5188 198.5806 20.4256 0.0000 3403.8573 -1921.5267 259.0004 -47.8184 -508.9663 49881.6000 -434.3123 -341.2883 ENERGY: 3130 1037.3175 1592.8811 670.9932 26.1284 -8833.1598 190.0828 20.5274 0.0000 3392.3440 -1902.8855 258.1243 -126.4194 -278.7364 49881.6000 -438.7597 -379.4923 ENERGY: 3140 1017.3273 1574.2966 663.6528 22.7864 -8810.3000 219.7521 20.6934 0.0000 3412.2702 -1879.5213 259.6405 319.2256 106.2478 49881.6000 29.6061 32.4183 ENERGY: 3150 1062.4891 1614.6244 672.3459 19.5520 -8865.7520 229.9182 21.0996 0.0000 3399.3793 -1846.3434 258.6596 0.2494 -668.0325 49881.6000 -383.4351 -354.5849 ENERGY: 3160 1039.3842 1664.3598 674.5194 17.9911 -8889.7346 216.8925 21.0421 0.0000 3405.6451 -1849.9003 259.1364 763.8682 -411.6932 49881.6000 -603.3018 -505.6516 ENERGY: 3170 1028.4896 1601.8811 684.3675 23.7221 -8850.4316 198.8745 21.1285 0.0000 3417.5540 -1874.4144 260.0425 971.9516 -327.7699 49881.6000 -613.3843 -427.1450 ENERGY: 3180 1030.2570 1681.6543 682.1882 20.9043 -8816.9759 158.7714 20.9543 0.0000 3384.2564 -1837.9900 257.5089 370.7957 -621.0322 49881.6000 -549.6066 -355.9081 ENERGY: 3190 1058.1174 1611.1600 686.9491 24.1503 -8820.2454 163.9483 20.7251 0.0000 3462.3529 -1792.8423 263.4513 -717.9826 -1040.0315 49881.6000 -1181.8750 -1064.6335 TIMING: 3200 CPU: 474.477, 0.0860681/step Wall: 474.477, 0.0860681/step, 0.0430341 hours remaining, 11104 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3200 1053.4863 1623.9809 690.9671 24.4617 -8801.2890 175.2918 20.8235 0.0000 3442.5106 -1769.7671 261.9415 -487.3080 -369.4406 49881.6000 -583.6322 -541.3093 WRITING COORDINATES TO DCD FILE AT STEP 3200 ENERGY: 3210 1073.6116 1632.9202 700.7926 26.5608 -8775.0950 180.5925 20.8162 0.0000 3393.8515 -1745.9496 258.2390 -963.0189 -705.8636 49881.6000 -649.4660 -655.6955 ENERGY: 3220 1043.1258 1665.5433 706.8904 27.5272 -8771.2308 170.6875 20.9078 0.0000 3403.0239 -1733.5251 258.9369 -451.7223 -501.7084 49881.6000 -531.6629 -529.8512 ENERGY: 3230 1054.4038 1649.6796 696.3946 21.6516 -8771.0582 186.8210 20.9524 0.0000 3411.6193 -1729.5358 259.5910 293.5590 -234.3557 49881.6000 -443.0792 -389.3692 ENERGY: 3240 1030.3139 1691.3121 691.3656 23.6111 -8763.8691 157.7541 20.8452 0.0000 3424.8751 -1723.7920 260.5996 291.5498 -673.7064 49881.6000 -450.8979 -364.9728 ENERGY: 3250 1030.8772 1660.1708 686.5715 27.5839 -8762.7343 163.8618 20.6992 0.0000 3434.9847 -1737.9852 261.3689 809.3892 -343.8991 49881.6000 -771.8731 -598.6517 ENERGY: 3260 1034.9202 1629.9704 692.9159 22.6221 -8756.9773 147.2502 20.8791 0.0000 3445.7370 -1762.6823 262.1870 417.5867 -654.2111 49881.6000 -567.5816 -383.6102 ENERGY: 3270 1079.3460 1645.1409 698.0317 21.4587 -8780.8398 131.5513 21.3296 0.0000 3433.2260 -1750.7557 261.2350 -452.6075 -1045.6756 49881.6000 -1051.9629 -908.1812 ENERGY: 3280 1061.4531 1647.2786 683.9054 18.2069 -8784.2394 146.9930 21.5913 0.0000 3467.1541 -1737.6570 263.8166 -362.4082 -665.4075 49881.6000 -938.2439 -856.8655 ENERGY: 3290 1087.9059 1661.6312 680.6853 28.2916 -8818.0814 154.1457 21.9004 0.0000 3458.5022 -1725.0191 263.1583 -366.7405 -476.7333 49881.6000 -396.3538 -377.3446 TIMING: 3300 CPU: 483.112, 0.0863526/step Wall: 483.112, 0.0863526/step, 0.0407776 hours remaining, 11104 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3300 1056.0935 1666.7269 680.2076 23.8017 -8781.8531 161.8794 21.8508 0.0000 3438.4039 -1732.8894 261.6290 -1128.1068 -1570.3041 49881.6000 -1174.2339 -1129.1270 WRITING COORDINATES TO DCD FILE AT STEP 3300 ENERGY: 3310 1066.7965 1677.1816 682.2578 26.4312 -8805.7491 162.5639 21.4574 0.0000 3465.1430 -1703.9178 263.6636 49.1548 -669.7353 49881.6000 -1322.3923 -1243.4612 ENERGY: 3320 1074.6585 1664.4664 683.1192 23.8686 -8794.1636 175.9611 21.5452 0.0000 3474.8051 -1675.7396 264.3988 447.0012 -431.3014 49881.6000 -455.0092 -333.6252 ENERGY: 3330 1079.2281 1632.0954 693.7938 23.0968 -8791.1524 192.4429 21.8083 0.0000 3499.7158 -1648.9714 266.2943 -122.0320 -958.0883 49881.6000 -856.2138 -752.8266 ENERGY: 3340 1089.4751 1649.5228 688.0567 21.5627 -8782.1015 176.1864 21.9962 0.0000 3502.4806 -1632.8210 266.5046 -111.0742 -880.4516 49881.6000 -1168.2962 -1068.0156 ENERGY: 3350 1063.8282 1646.5931 701.0026 24.7791 -8807.7665 195.6462 22.2188 0.0000 3541.0139 -1612.6844 269.4366 599.8380 -156.1924 49881.6000 -384.4669 -278.9836 ENERGY: 3360 1079.2462 1610.4666 710.4445 28.9731 -8771.3754 178.2892 22.6460 0.0000 3541.9989 -1599.3110 269.5116 -503.7012 -1154.0318 49881.6000 -859.7129 -782.2409 ENERGY: 3370 1092.0319 1648.1901 691.4539 25.9694 -8731.0984 163.6695 22.4280 0.0000 3489.4582 -1597.8975 265.5138 556.8688 -125.4850 49881.6000 -735.8033 -661.4858 ENERGY: 3380 1062.1580 1685.0657 689.6946 26.3858 -8750.0030 161.4971 22.4999 0.0000 3523.0100 -1579.6919 268.0667 415.2693 -430.6434 49881.6000 -243.6344 -139.2783 ENERGY: 3390 1102.4905 1636.1775 694.9723 21.9494 -8765.5440 177.6711 23.0434 0.0000 3546.8750 -1562.3648 269.8826 -748.3010 -1713.0129 49881.6000 -1146.3847 -1083.1983 TIMING: 3400 CPU: 491.748, 0.0863577/step Wall: 491.748, 0.0863577/step, 0.0383812 hours remaining, 11104 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3400 1078.2421 1678.1317 697.7845 21.9098 -8711.3199 154.8485 23.2247 0.0000 3519.6959 -1537.4826 267.8146 198.5876 -699.3572 49881.6000 -1539.5821 -1453.8457 WRITING COORDINATES TO DCD FILE AT STEP 3400 ENERGY: 3410 1080.9448 1678.1582 701.0739 24.2839 -8734.6751 172.6121 23.1943 0.0000 3537.2733 -1517.1346 269.1520 1000.2530 86.4997 49881.6000 8.5022 105.0528 ENERGY: 3420 1115.6672 1656.5847 690.6753 23.9904 -8769.3870 162.4655 22.9872 0.0000 3589.3436 -1507.6732 273.1141 -264.0491 -1257.4314 49881.6000 -743.5715 -676.5366 ENERGY: 3430 1113.2203 1670.3587 682.0747 31.4417 -8737.2833 154.3102 22.8796 0.0000 3549.2613 -1513.7368 270.0642 46.4894 -1067.1318 49881.6000 -1209.0291 -1146.6132 ENERGY: 3440 1085.4723 1647.7047 685.8444 22.9674 -8759.8640 182.1310 22.9272 0.0000 3634.4244 -1478.3926 276.5443 877.7588 -396.4246 49881.6000 -793.9735 -703.5607 ENERGY: 3450 1117.9328 1676.6391 672.3134 25.1076 -8714.8782 192.0835 22.7369 0.0000 3524.4906 -1483.5743 268.1794 903.0140 -471.4710 49881.6000 -621.6167 -511.8351 ENERGY: 3460 1146.3462 1686.2968 679.5979 24.8002 -8736.4841 160.7844 22.7954 0.0000 3524.5535 -1491.3098 268.1842 1737.0615 381.5600 49881.6000 -31.4196 106.7429 ENERGY: 3470 1107.0571 1659.6191 683.9895 19.5367 -8696.6959 130.6100 22.7054 0.0000 3591.1707 -1482.0074 273.2531 604.2059 -508.7952 49881.6000 -109.6843 38.2913 ENERGY: 3480 1108.6871 1657.8488 683.3687 25.6754 -8667.5244 123.3839 22.7631 0.0000 3629.7194 -1416.0781 276.1863 -518.9371 -1141.3619 49881.6000 -1091.8625 -976.8954 ENERGY: 3490 1132.0284 1671.8795 666.9658 20.1662 -8695.5209 126.1991 22.7022 0.0000 3641.2296 -1414.3502 277.0621 -140.0886 -495.0623 49881.6000 -781.0932 -762.2261 TIMING: 3500 CPU: 500.316, 0.0856853/step Wall: 500.316, 0.0856853/step, 0.0357022 hours remaining, 11104 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3500 1146.4671 1663.0430 684.0773 24.3778 -8711.5186 156.4438 22.5866 0.0000 3603.4085 -1411.1145 274.1843 19.3224 -440.6648 49881.6000 -361.7582 -323.2729 WRITING COORDINATES TO DCD FILE AT STEP 3500 ENERGY: 3510 1106.9943 1672.4552 690.0154 23.7345 -8670.8657 130.6104 22.7089 0.0000 3636.4233 -1387.9237 276.6964 -373.1911 -994.8316 49881.6000 -885.8152 -850.0489 ENERGY: 3520 1107.5714 1689.0265 697.3806 27.5634 -8685.0808 148.2589 22.5430 0.0000 3627.2148 -1365.5221 275.9957 274.6155 -507.0462 49881.6000 -892.6332 -792.2247 ENERGY: 3530 1105.3794 1693.7914 683.9058 25.2648 -8669.5001 143.4615 22.5144 0.0000 3613.1908 -1381.9919 274.9286 61.3180 -899.3805 49881.6000 -827.7395 -732.5284 ENERGY: 3540 1124.0742 1700.0665 693.8694 31.9336 -8691.5126 139.3550 22.7381 0.0000 3609.1610 -1370.3148 274.6220 708.3791 -368.4557 49881.6000 -880.0028 -746.3562 ENERGY: 3550 1131.6025 1669.0108 695.1752 30.8490 -8694.0737 106.6592 22.9714 0.0000 3670.4617 -1367.3440 279.2864 913.1397 -27.4213 49881.6000 -150.0391 32.8896 ENERGY: 3560 1136.6643 1682.1586 706.3723 28.1811 -8659.8872 133.2138 22.7344 0.0000 3575.8826 -1374.6800 272.0898 -1245.7708 -1792.8160 49881.6000 -1152.2080 -1032.8044 ENERGY: 3570 1128.7089 1680.3322 704.1206 23.1081 -8712.0344 142.5000 22.2350 0.0000 3617.4154 -1393.6141 275.2501 -603.1639 -813.2396 49881.6000 -1462.3855 -1395.3148 ENERGY: 3580 1153.5354 1679.4218 696.7705 32.5951 -8727.2405 153.2748 22.2518 0.0000 3587.1557 -1402.2353 272.9476 -16.0641 -158.8413 49881.6000 -181.4909 -158.2137 ENERGY: 3590 1182.1017 1640.4265 699.2993 27.0597 -8752.0538 132.5199 22.5989 0.0000 3646.6680 -1401.3797 277.4759 -928.1527 -1381.7405 49881.6000 -725.2584 -707.5369 TIMING: 3600 CPU: 508.883, 0.0856644/step Wall: 508.883, 0.0856644/step, 0.0333139 hours remaining, 11104 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3600 1146.5262 1684.7803 693.0033 19.3779 -8720.2832 143.1576 22.6776 0.0000 3605.8460 -1404.9143 274.3697 -601.1491 -1561.0517 49881.6000 -1708.2720 -1639.3047 WRITING COORDINATES TO DCD FILE AT STEP 3600 ENERGY: 3610 1157.6903 1701.3942 699.4581 24.0547 -8730.9017 119.3316 22.4174 0.0000 3618.0980 -1388.4574 275.3020 1100.9017 -249.6532 49881.6000 -1051.6928 -902.9062 ENERGY: 3620 1156.0102 1679.7728 680.9177 33.4843 -8707.0142 131.4494 22.5271 0.0000 3623.9422 -1378.9106 275.7467 233.0838 -1096.7109 49881.6000 -661.4837 -474.5160 ENERGY: 3630 1172.9758 1691.8975 670.1697 22.1475 -8686.9456 126.5955 22.4762 0.0000 3616.0490 -1364.6344 275.1461 -483.9396 -1478.9725 49881.6000 -1816.9591 -1614.6236 ENERGY: 3640 1162.3716 1723.3758 686.4203 28.0525 -8649.6787 101.7990 22.3600 0.0000 3542.9140 -1382.3856 269.5812 -197.2785 -619.8543 49881.6000 -1096.4904 -979.0991 ENERGY: 3650 1142.2242 1717.4792 687.6530 28.4863 -8653.3816 104.5711 22.2966 0.0000 3594.9773 -1355.6940 273.5427 -362.9690 -346.5290 49881.6000 -394.0978 -294.2015 ENERGY: 3660 1144.1560 1700.5134 674.8328 24.0559 -8655.2982 102.5648 22.7247 0.0000 3631.8014 -1354.6492 276.3447 -1571.5936 -1361.7851 49881.6000 -998.3304 -1000.6896 ENERGY: 3670 1153.1670 1691.9652 692.8443 25.4688 -8615.0977 71.1431 22.3167 0.0000 3618.8812 -1339.3114 275.3616 -594.5928 -455.0481 49881.6000 -933.7458 -898.3097 ENERGY: 3680 1152.0334 1679.8916 691.3771 24.1635 -8627.9751 77.6609 21.8991 0.0000 3643.0398 -1337.9096 277.1998 -214.1831 -556.5317 49881.6000 -304.6781 -302.5995 ENERGY: 3690 1140.8316 1670.3000 694.3054 31.4873 -8655.5489 101.4596 22.2351 0.0000 3641.1183 -1353.8116 277.0536 186.5143 -861.1657 49881.6000 -925.0321 -850.3349 TIMING: 3700 CPU: 517.449, 0.0856654/step Wall: 517.449, 0.0856654/step, 0.0309347 hours remaining, 11104 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3700 1162.2831 1670.7262 677.6252 26.4753 -8639.3958 117.2336 22.5889 0.0000 3623.4450 -1339.0185 275.7088 1202.7467 -274.1970 49881.6000 -631.8829 -472.5542 WRITING COORDINATES TO DCD FILE AT STEP 3700 ENERGY: 3710 1162.9171 1643.5040 694.7287 27.5997 -8623.0735 165.1055 23.0284 0.0000 3590.7581 -1315.4319 273.2217 1597.7863 177.7154 49881.6000 -167.4183 56.4980 ENERGY: 3720 1138.2529 1725.6957 684.0227 19.1336 -8640.3055 150.6420 23.0302 0.0000 3564.0563 -1335.4722 271.1899 1492.1871 423.4091 49881.6000 29.9827 227.0605 ENERGY: 3730 1134.2109 1684.8511 696.1406 28.9323 -8680.0211 123.5160 22.8462 0.0000 3679.1055 -1310.4184 279.9441 481.2066 29.9394 49881.6000 263.4049 433.4819 ENERGY: 3740 1154.9143 1702.9682 692.3584 22.7240 -8650.1027 115.5386 23.0969 0.0000 3658.7907 -1279.7116 278.3983 -748.6861 -562.1441 49881.6000 -538.8719 -448.7643 ENERGY: 3750 1193.5729 1688.2087 673.9928 24.3966 -8631.9361 149.9470 23.2796 0.0000 3585.8005 -1292.7380 272.8445 -774.5231 -130.7449 49881.6000 -178.8407 -188.2562 ENERGY: 3760 1172.6165 1739.4655 678.8967 26.5184 -8632.3489 126.8425 23.1224 0.0000 3598.5548 -1266.3320 273.8149 -590.7370 -194.2170 49881.6000 -105.8699 -137.2560 ENERGY: 3770 1184.7786 1685.3628 688.8437 26.8215 -8685.4454 114.2485 23.2250 0.0000 3700.9515 -1261.2138 281.6063 -419.7154 -797.9800 49881.6000 -402.3403 -417.0192 ENERGY: 3780 1131.8236 1731.0374 697.4320 29.9076 -8662.0315 95.7097 23.0516 0.0000 3694.0806 -1258.9890 281.0835 329.2324 -972.2142 49881.6000 -992.0212 -885.9180 ENERGY: 3790 1176.3301 1675.0128 683.2229 23.5741 -8669.9716 107.3009 22.4803 0.0000 3730.1042 -1251.9464 283.8246 550.9543 -1109.8446 49881.6000 -1339.3306 -1145.3838 TIMING: 3800 CPU: 526.066, 0.0861638/step Wall: 526.066, 0.0861638/step, 0.0287213 hours remaining, 11104 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3800 1187.4875 1703.3537 671.7262 28.0872 -8657.5056 131.6989 22.1945 0.0000 3689.2091 -1223.7485 280.7129 1032.0146 -520.2015 49881.6000 -953.7138 -731.9800 WRITING COORDINATES TO DCD FILE AT STEP 3800 ENERGY: 3810 1165.3265 1718.8725 674.8937 27.8975 -8705.9338 142.6262 22.0860 0.0000 3734.8482 -1219.3833 284.1855 833.1315 -236.9849 49881.6000 -659.0676 -441.5907 ENERGY: 3820 1178.1252 1702.1866 675.3240 24.3923 -8718.9374 170.4701 22.2523 0.0000 3753.9446 -1192.2422 285.6386 885.6993 567.5385 49881.6000 102.4175 270.3038 ENERGY: 3830 1177.3193 1711.8840 685.4604 21.9714 -8703.4007 152.3300 22.0704 0.0000 3751.5281 -1180.8370 285.4547 -329.6942 -169.5931 49881.6000 152.1411 234.1665 ENERGY: 3840 1190.0331 1723.7127 678.6183 24.8889 -8690.9292 149.6044 22.4162 0.0000 3721.8553 -1179.8004 283.1969 -1087.6868 -663.0988 49881.6000 -434.2340 -455.4552 ENERGY: 3850 1227.3728 1708.5386 681.3138 26.7136 -8724.3138 165.7614 23.1222 0.0000 3748.4122 -1143.0793 285.2176 -837.0521 -702.2806 49881.6000 -682.0447 -665.7870 ENERGY: 3860 1185.8931 1740.7321 691.9156 21.4575 -8696.3873 140.2630 22.9835 0.0000 3759.7917 -1133.3508 286.0835 -161.0903 -535.8652 49881.6000 -622.0149 -601.7691 ENERGY: 3870 1191.6085 1703.1444 704.3254 23.1789 -8702.7070 175.1735 22.6571 0.0000 3742.6803 -1139.9388 284.7815 229.1777 -709.6499 49881.6000 -655.5904 -538.1749 ENERGY: 3880 1168.1644 1716.9991 689.7648 24.2700 -8751.0058 196.9452 22.6596 0.0000 3764.0030 -1168.1996 286.4039 1136.0136 -302.8493 49881.6000 -628.1062 -511.5853 ENERGY: 3890 1183.9169 1727.1313 688.3475 21.5390 -8710.6149 202.9004 22.6194 0.0000 3728.0844 -1136.0759 283.6709 1660.8158 99.3732 49881.6000 -200.8295 15.8518 TIMING: 3900 CPU: 534.655, 0.0858914/step Wall: 534.655, 0.0858915/step, 0.0262446 hours remaining, 11104 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3900 1206.7645 1746.2857 702.7885 28.8748 -8760.8765 199.1269 22.5957 0.0000 3730.5082 -1123.9321 283.8553 640.2906 -480.8655 49881.6000 -408.5080 -160.3219 WRITING COORDINATES TO DCD FILE AT STEP 3900 ENERGY: 3910 1176.2070 1667.4413 701.8810 26.0670 -8709.8054 200.3805 22.6990 0.0000 3784.6662 -1130.4635 287.9762 134.4424 -91.4712 49881.6000 -617.3544 -472.7579 ENERGY: 3920 1206.1101 1772.9070 708.1378 23.8413 -8700.5435 163.4855 22.5015 0.0000 3667.8843 -1135.6759 279.0902 480.1132 828.4078 49881.6000 481.5332 547.2134 ENERGY: 3930 1181.3524 1759.6053 684.5748 27.6769 -8670.8702 154.3498 22.5971 0.0000 3735.0877 -1105.6262 284.2038 -731.7816 -88.7829 49881.6000 482.9223 472.6581 ENERGY: 3940 1234.2780 1714.1283 670.9693 25.0143 -8644.5823 143.8193 22.4950 0.0000 3734.9014 -1098.9765 284.1896 -1366.9571 -868.0762 49881.6000 -601.3585 -630.4486 ENERGY: 3950 1186.6908 1727.6730 679.5829 35.8536 -8626.4691 97.7908 21.9202 0.0000 3770.5068 -1106.4509 286.8988 604.8584 287.7144 49881.6000 -263.8571 -303.2615 ENERGY: 3960 1205.1072 1734.7273 689.0694 28.0757 -8649.7233 131.1080 22.0261 0.0000 3743.8084 -1095.8012 284.8673 1097.4313 -136.5510 49881.6000 150.2505 246.3296 ENERGY: 3970 1213.6799 1730.5996 703.6531 30.6316 -8668.9921 141.7741 22.4476 0.0000 3749.3211 -1076.8851 285.2868 763.0182 -1064.0976 49881.6000 -978.6058 -759.7199 ENERGY: 3980 1200.7552 1713.2660 688.2078 28.6373 -8653.2486 148.9558 22.6919 0.0000 3771.4263 -1079.3084 286.9688 1389.3118 -151.4063 49881.6000 -903.9852 -655.0214 ENERGY: 3990 1208.4982 1698.7144 699.3381 25.8906 -8656.0218 150.5952 22.4691 0.0000 3779.9014 -1070.6148 287.6137 735.9746 -235.5544 49881.6000 -265.3815 -10.3109 TIMING: 4000 CPU: 543.302, 0.0864705/step Wall: 543.302, 0.0864705/step, 0.0240196 hours remaining, 11104 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 4000 1195.7467 1769.4965 684.6984 24.2696 -8649.8884 113.4369 22.6162 0.0000 3755.6790 -1083.9450 285.7706 -1130.8310 -1472.9365 49881.6000 -1117.2475 -1012.5031 WRITING COORDINATES TO DCD FILE AT STEP 4000 ENERGY: 4010 1226.9884 1761.1774 675.0976 21.7342 -8678.1488 99.3982 23.1378 0.0000 3785.7212 -1084.8940 288.0565 -943.1416 -743.1961 49881.6000 -1240.7061 -1138.1623 ENERGY: 4020 1216.7063 1751.6176 696.8576 32.7352 -8682.8861 76.8661 23.3940 0.0000 3792.9082 -1091.8011 288.6033 -1586.2300 -1235.1781 49881.6000 -737.3410 -737.3833 ENERGY: 4030 1225.9479 1752.3662 672.4637 21.1997 -8636.6684 86.7129 23.8782 0.0000 3727.6292 -1126.4707 283.6362 -1712.2200 -1682.0907 49881.6000 -1691.6055 -1716.3190 ENERGY: 4040 1207.1586 1781.0105 672.7502 28.5884 -8632.3185 86.7918 23.7213 0.0000 3729.7717 -1102.5259 283.7993 268.1806 -416.6291 49881.6000 -1023.4723 -959.8608 ENERGY: 4050 1222.6354 1718.7318 673.0589 29.0603 -8642.5906 82.2705 23.9937 0.0000 3789.0964 -1103.7436 288.3133 -65.1326 -1053.9913 49881.6000 -692.6162 -550.9571 ENERGY: 4060 1233.1572 1716.7736 690.6386 25.3236 -8620.2413 74.8061 24.0905 0.0000 3758.2185 -1097.2331 285.9638 -998.4928 -2191.4644 49881.6000 -2058.4168 -1860.7524 ENERGY: 4070 1217.2167 1716.9581 683.9520 23.8099 -8623.3720 77.7729 23.8437 0.0000 3758.0043 -1121.8145 285.9475 -260.2876 -1288.8402 49881.6000 -1982.9211 -1832.3020 ENERGY: 4080 1224.4703 1749.8427 664.6821 19.6343 -8643.2396 74.4232 24.0447 0.0000 3740.4136 -1145.7287 284.6090 293.9194 -264.6440 49881.6000 -923.6176 -714.2246 ENERGY: 4090 1225.4739 1734.3393 676.2546 27.8105 -8623.2098 103.7457 23.5846 0.0000 3728.2763 -1103.7249 283.6855 -489.8813 -671.6788 49881.6000 -495.9153 -396.8848 TIMING: 4100 CPU: 551.883, 0.0858122/step Wall: 551.883, 0.0858122/step, 0.021453 hours remaining, 11104 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 4100 1226.6125 1719.8778 690.7292 22.9542 -8603.8803 99.9994 23.6795 0.0000 3732.2140 -1087.8138 283.9851 -1013.7979 -953.2812 49881.6000 -984.8648 -928.8271 WRITING COORDINATES TO DCD FILE AT STEP 4100 ENERGY: 4110 1217.8447 1744.9273 687.8469 24.4554 -8621.8357 82.2201 23.5529 0.0000 3770.1639 -1070.8245 286.8727 -583.1114 -644.4697 49881.6000 -764.5469 -701.7022 ENERGY: 4120 1205.5253 1753.5708 679.8808 16.8449 -8615.5323 77.7886 23.5887 0.0000 3773.4813 -1084.8521 287.1251 -916.3136 -1315.9834 49881.6000 -907.2512 -882.2427 ENERGY: 4130 1227.6987 1709.7776 682.5043 27.5338 -8598.1521 80.3181 23.4174 0.0000 3756.3005 -1090.6017 285.8179 -290.0451 -1033.3655 49881.6000 -1416.6658 -1307.8005 ENERGY: 4140 1215.8681 1657.9770 689.9620 28.7120 -8587.3246 93.0052 23.4078 0.0000 3760.8322 -1117.5604 286.1627 1169.8661 71.2734 49881.6000 -369.3071 -287.7633 ENERGY: 4150 1202.5287 1727.8724 694.9594 21.5255 -8658.6364 118.2846 23.5726 0.0000 3779.7663 -1090.1267 287.6034 644.7140 -667.6419 49881.6000 -351.4758 -172.0907 ENERGY: 4160 1229.4854 1755.3007 697.2491 22.4335 -8649.6050 128.4195 23.1526 0.0000 3719.9968 -1073.5673 283.0555 70.1155 -1221.6749 49881.6000 -1288.7699 -1066.7184 ENERGY: 4170 1266.8873 1716.6829 682.0242 18.4452 -8636.6280 129.1050 23.5930 0.0000 3733.7722 -1066.1182 284.1037 -644.6403 -1370.0648 49881.6000 -1480.2856 -1291.4981 ENERGY: 4180 1234.2085 1719.2684 683.2410 18.2891 -8653.2591 124.1785 23.6975 0.0000 3796.1932 -1054.1830 288.8533 -189.6618 -445.1010 49881.6000 -1187.7320 -1043.1646 ENERGY: 4190 1211.2156 1750.3497 674.1510 23.0004 -8662.8319 139.8161 23.3161 0.0000 3751.8370 -1089.1459 285.4782 -152.8905 -136.7500 49881.6000 -32.2877 -33.0258 Load balancing step 3 starting at 577.478207 in 0 Info: Load balance cycle 3 using RefineOnly Info: numComputes: 401 Info: Balancing from 0 = 1.02 to 8=1.1 dCurOverload=1.09411 max=7.68163 avg=7.02089 Info: Refinement at overLoad=1.02 Info: min = 6.86368 processor 2 Info: max = 7.12697 processor 4 Info: total = 56.1671 average = 7.02089 WRITING COORDINATES TO DCD FILE AT STEP 4200 TIMING: 4200 CPU: 560.465, 0.0858206/step Wall: 560.465, 0.0858206/step, 0.0190712 hours remaining, 11104 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 4200 1222.2574 1755.5364 673.7960 23.7161 -8721.3372 160.9785 23.4289 0.0000 3766.8530 -1094.7709 286.6208 -1350.0675 -1271.5120 49881.6000 -836.1329 -753.3482 ENERGY: 4210 1239.9521 1711.0155 667.4783 24.6689 -8737.6228 194.1551 23.7838 0.0000 3777.7916 -1098.7776 287.4531 -1228.4857 -1306.2420 49881.6000 -1487.5273 -1461.8113 ENERGY: 4220 1221.4533 1757.1281 678.2991 27.4700 -8736.9074 187.3580 23.5936 0.0000 3733.2163 -1108.3890 284.0614 133.6598 -166.2450 49881.6000 -785.8291 -704.2338 ENERGY: 4230 1233.3956 1756.3523 678.4966 22.2044 -8748.5041 143.5096 23.5602 0.0000 3800.2897 -1090.6958 289.1650 268.4437 -443.2187 49881.6000 -308.9620 -165.8028 ENERGY: 4240 1231.8864 1724.3194 680.0908 24.0858 -8717.4312 135.2879 23.5792 0.0000 3795.1632 -1103.0186 288.7749 -394.3893 -1237.4822 49881.6000 -982.5313 -836.2863 ENERGY: 4250 1243.6942 1699.5892 667.8870 26.9869 -8686.0317 147.8482 23.3189 0.0000 3790.9607 -1085.7465 288.4552 -238.9599 -972.7474 49881.6000 -1360.9168 -1177.3866 ENERGY: 4260 1265.7399 1704.8058 674.7484 26.7433 -8708.9746 167.3809 23.1446 0.0000 3782.0389 -1064.3728 287.7763 276.0106 -263.3047 49881.6000 -550.1728 -477.9725 ENERGY: 4270 1276.4316 1738.2607 684.5362 22.3565 -8699.4004 184.0635 23.2438 0.0000 3693.3315 -1077.1767 281.0265 -100.4938 -393.9660 49881.6000 -399.8453 -275.9900 ENERGY: 4280 1248.2583 1728.5241 696.7065 23.5519 -8730.2885 193.8782 23.5073 0.0000 3754.2328 -1061.6294 285.6605 93.3374 -19.7964 49881.6000 -297.5772 -189.7303 ENERGY: 4290 1256.9253 1682.1931 694.8713 23.5263 -8676.0255 168.0305 23.5668 0.0000 3791.8592 -1035.0530 288.5235 -615.3209 -441.7622 49881.6000 -174.6238 -118.0176 WRITING COORDINATES TO DCD FILE AT STEP 4300 TIMING: 4300 CPU: 568.536, 0.0807133/step Wall: 568.536, 0.0807133/step, 0.0156943 hours remaining, 11104 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 4300 1237.2581 1715.1826 697.0683 25.2525 -8653.2932 122.4904 23.6545 0.0000 3799.1681 -1033.2188 289.0797 -1168.4258 -1173.0245 49881.6000 -680.0942 -670.2150 ENERGY: 4310 1264.6785 1771.7275 700.5153 23.9540 -8641.7964 100.0175 23.7579 0.0000 3705.9050 -1051.2407 281.9833 -521.3227 -942.1057 49881.6000 -1177.6067 -1115.2039 ENERGY: 4320 1274.4524 1730.2543 702.4553 29.9729 -8616.1861 63.0228 23.8749 0.0000 3768.6259 -1023.5275 286.7557 177.9153 -575.8204 49881.6000 -673.3274 -523.8364 ENERGY: 4330 1249.2413 1711.0580 708.2289 25.0940 -8589.6204 48.0600 23.9115 0.0000 3818.5622 -1005.4644 290.5554 -979.1024 -1777.9242 49881.6000 -1283.1375 -1148.3014 ENERGY: 4340 1225.6862 1707.0392 697.0503 22.0267 -8557.2455 40.6412 23.9919 0.0000 3833.0626 -1007.7474 291.6587 -653.1671 -1279.7533 49881.6000 -1912.9922 -1738.3634 ENERGY: 4350 1241.6435 1752.7832 692.8193 22.0194 -8559.5128 37.4987 24.0618 0.0000 3756.7845 -1031.9025 285.8547 -387.9051 -685.0034 49881.6000 -850.2187 -726.3825 ENERGY: 4360 1260.6744 1734.3170 692.8462 24.5060 -8599.0545 48.6635 23.7310 0.0000 3790.2902 -1024.0263 288.4041 -1106.4173 -1096.8623 49881.6000 -965.3065 -840.3975 ENERGY: 4370 1271.9418 1720.9798 699.1143 26.5017 -8630.2947 100.4937 23.8981 0.0000 3787.8814 -999.4839 288.2209 -1151.4373 -862.7719 49881.6000 -1149.3809 -1045.8901 ENERGY: 4380 1247.3276 1733.1296 677.8036 25.1543 -8647.6689 149.4784 23.9874 0.0000 3839.5192 -951.2687 292.1500 -849.0260 -382.8442 49881.6000 -583.3812 -518.4374 ENERGY: 4390 1245.0604 1782.0472 680.6371 22.2944 -8694.8806 170.9146 24.1933 0.0000 3847.6753 -922.0583 292.7706 -625.2526 -271.1161 49881.6000 -443.1511 -374.6390 WRITING COORDINATES TO DCD FILE AT STEP 4400 TIMING: 4400 CPU: 576.621, 0.0808454/step Wall: 576.621, 0.0808454/step, 0.0134742 hours remaining, 11104 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 4400 1273.8305 1794.9425 678.7953 29.2117 -8728.0286 212.7755 24.1806 0.0000 3789.3923 -924.9003 288.3358 -61.7963 197.8497 49881.6000 -59.4989 75.4389 ENERGY: 4410 1327.8871 1735.7719 672.1143 25.0381 -8706.0005 219.3594 23.9736 0.0000 3794.5156 -907.3405 288.7257 -356.7311 -27.1719 49881.6000 -34.1628 89.1447 ENERGY: 4420 1312.2101 1733.5100 670.3384 29.2326 -8708.2168 188.0330 23.7825 0.0000 3808.8051 -942.3049 289.8129 -242.6044 46.0309 49881.6000 70.9803 179.8870 ENERGY: 4430 1316.4767 1770.7242 687.4567 26.0113 -8711.3538 173.8440 23.5149 0.0000 3768.0453 -945.2808 286.7115 -237.6319 -117.5543 49881.6000 -272.5160 -140.3035 ENERGY: 4440 1268.4253 1763.6408 686.5183 28.6555 -8678.3821 159.3957 23.6223 0.0000 3827.1239 -921.0002 291.2068 -82.0181 74.3295 49881.6000 -77.6348 104.6748 ENERGY: 4450 1288.2979 1715.7402 686.9398 21.9454 -8643.2391 153.3354 23.4159 0.0000 3855.8995 -897.6649 293.3964 -535.1346 -31.7254 49881.6000 -177.5895 -36.8040 ENERGY: 4460 1345.3535 1749.2012 688.7134 24.9680 -8645.6264 152.7881 22.8668 0.0000 3745.5693 -916.1661 285.0013 -516.4672 -22.7309 49881.6000 -112.8857 6.8780 ENERGY: 4470 1284.1947 1763.7576 690.4703 26.8819 -8640.8363 140.0906 23.0845 0.0000 3803.2207 -909.1358 289.3880 290.1662 855.1170 49881.6000 351.5871 463.5321 ENERGY: 4480 1271.2628 1765.7255 688.3826 22.9569 -8617.0189 119.6483 23.3879 0.0000 3823.9708 -901.6840 290.9669 -306.6577 367.2284 49881.6000 648.5416 808.9202 ENERGY: 4490 1306.2001 1700.1836 687.6902 26.1149 -8595.4799 115.7992 23.1233 0.0000 3840.8442 -895.5243 292.2508 -1777.1643 -969.3059 49881.6000 -565.0037 -511.5041 WRITING COORDINATES TO DCD FILE AT STEP 4500 TIMING: 4500 CPU: 584.664, 0.0804282/step Wall: 584.664, 0.0804282/step, 0.0111706 hours remaining, 11104 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 4500 1288.9584 1723.2355 693.7764 25.0932 -8589.6486 106.2008 22.9512 0.0000 3861.8959 -867.5371 293.8526 -932.0994 -197.3286 49881.6000 -654.8756 -609.1818 ENERGY: 4510 1286.6171 1763.2700 683.0356 29.4887 -8592.8175 100.8257 22.7386 0.0000 3806.0001 -900.8416 289.5995 277.9102 748.4169 49881.6000 297.6319 397.5632 ENERGY: 4520 1277.9826 1716.3307 686.2803 23.3594 -8612.4243 132.0790 22.8092 0.0000 3862.7207 -890.8624 293.9154 -430.9406 -370.2340 49881.6000 264.8585 365.7780 ENERGY: 4530 1268.1447 1727.4779 689.1953 25.2839 -8551.8947 91.6002 22.8655 0.0000 3816.6246 -910.7025 290.4079 -505.4010 -646.3621 49881.6000 -793.2358 -655.4334 ENERGY: 4540 1297.1769 1763.9151 696.4382 15.7870 -8563.3990 87.1986 22.9426 0.0000 3784.8300 -895.1107 287.9887 -415.4558 -625.4181 49881.6000 -690.2036 -561.7202 ENERGY: 4550 1306.1305 1734.2599 686.8823 24.0786 -8577.7184 91.1203 22.6810 0.0000 3837.2553 -875.3105 291.9777 -446.6504 -644.7558 49881.6000 -628.9243 -476.1978 ENERGY: 4560 1292.0076 1736.0759 686.8316 22.2200 -8544.8915 63.5980 23.1095 0.0000 3866.3105 -854.7384 294.1885 -322.3738 -388.0591 49881.6000 -744.8343 -602.8399 ENERGY: 4570 1293.7731 1686.5665 699.4981 23.6006 -8535.3325 73.2189 23.0902 0.0000 3879.0918 -856.4934 295.1611 -610.6341 -356.9662 49881.6000 -102.3122 0.8365 ENERGY: 4580 1264.1257 1721.7332 702.4487 24.4964 -8486.9950 58.8285 22.7654 0.0000 3817.4820 -875.1152 290.4732 -1693.2238 -1350.2207 49881.6000 -1183.5806 -1068.2819 ENERGY: 4590 1292.6684 1794.5290 704.7949 23.7580 -8495.2703 42.2975 22.7317 0.0000 3756.7622 -857.7286 285.8530 -1124.8798 -594.9801 49881.6000 -1088.9184 -988.5578 WRITING COORDINATES TO DCD FILE AT STEP 4600 TIMING: 4600 CPU: 592.801, 0.0813723/step Wall: 592.801, 0.0813723/step, 0.00904137 hours remaining, 11104 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 4600 1275.6203 1751.2989 702.2729 32.1848 -8495.5156 22.2147 22.6696 0.0000 3843.1806 -846.0736 292.4286 -1111.4990 -541.0056 49881.6000 -466.1210 -346.9105 ENERGY: 4610 1264.9760 1743.7178 691.9917 28.1612 -8458.7862 19.5082 22.8596 0.0000 3869.1161 -818.4556 294.4020 -1903.7222 -1291.1365 49881.6000 -1042.2166 -999.9366 ENERGY: 4620 1273.4163 1711.6724 692.9234 28.4834 -8493.8781 54.9844 23.0918 0.0000 3917.0638 -792.2427 298.0504 -824.8477 -406.8530 49881.6000 -1000.8281 -946.2375 ENERGY: 4630 1274.8067 1788.5641 700.4180 23.8009 -8528.8376 65.7470 22.9896 0.0000 3884.8259 -767.6853 295.5974 -85.8958 30.8433 49881.6000 -66.7369 32.9883 ENERGY: 4640 1254.3746 1728.8671 706.0677 27.1973 -8507.0578 58.7216 22.9520 0.0000 3953.4877 -755.3898 300.8219 -672.7156 -905.5552 49881.6000 -465.0860 -373.4882 ENERGY: 4650 1280.2787 1749.8444 696.0553 26.2310 -8484.9624 60.2635 22.7408 0.0000 3880.6271 -768.9216 295.2779 -198.4862 -653.2418 49881.6000 -1012.0328 -836.6582 ENERGY: 4660 1227.5405 1770.5433 691.1192 24.3878 -8455.2402 41.6738 22.6366 0.0000 3901.3665 -775.9724 296.8560 59.1752 -437.8465 49881.6000 -509.0124 -345.6060 ENERGY: 4670 1270.0392 1741.4618 686.8468 28.8737 -8490.6271 48.0958 22.1626 0.0000 3926.6080 -766.5393 298.7766 -562.4442 -691.9515 49881.6000 -872.8604 -660.8324 ENERGY: 4680 1289.0428 1760.7844 679.8605 27.1400 -8490.6252 37.7870 21.9297 0.0000 3896.4741 -777.6067 296.4837 -706.3025 -566.5218 49881.6000 -662.6973 -572.6603 ENERGY: 4690 1293.3249 1727.1408 692.9732 38.3052 -8473.0210 60.7701 21.6069 0.0000 3843.2494 -795.6505 292.4338 -995.9139 -597.7902 49881.6000 -522.3314 -446.4271 TIMING: 4700 CPU: 600.953, 0.0815252/step Wall: 600.953, 0.0815252/step, 0.00679376 hours remaining, 11104 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 4700 1298.6767 1722.8238 692.7126 27.9705 -8544.4777 37.7567 21.6936 0.0000 3946.5243 -796.3196 300.2920 -1393.8947 -1246.1158 49881.6000 -973.0745 -887.5412 WRITING COORDINATES TO DCD FILE AT STEP 4700 ENERGY: 4710 1330.4535 1759.9455 678.2479 26.4433 -8529.0810 57.6449 21.4464 0.0000 3867.1832 -787.7163 294.2549 -1070.0309 -1002.4487 49881.6000 -1215.4900 -1136.9679 ENERGY: 4720 1320.6178 1697.7321 659.8385 35.1145 -8573.5454 71.7452 21.0841 0.0000 3940.3821 -827.0310 299.8247 -629.6203 -699.2941 49881.6000 -887.3546 -753.9175 ENERGY: 4730 1338.9209 1770.9291 676.1600 30.1235 -8621.5154 104.4197 21.1216 0.0000 3862.1963 -817.6443 293.8755 -1051.0650 -1314.3257 49881.6000 -948.9649 -900.8362 ENERGY: 4740 1312.7433 1754.6217 674.3433 27.4117 -8603.8511 128.6327 21.3512 0.0000 3885.0173 -799.7300 295.6119 -308.8427 -689.7062 49881.6000 -1417.9701 -1211.5325 ENERGY: 4750 1281.1487 1793.0463 675.0227 24.4301 -8617.6828 92.8088 21.1887 0.0000 3921.1732 -808.8644 298.3631 145.9743 -58.5858 49881.6000 -300.3524 -164.0479 ENERGY: 4760 1323.7907 1762.7592 674.3014 28.4261 -8629.4976 113.9023 21.2661 0.0000 3911.2267 -793.8252 297.6062 -823.0001 -702.6963 49881.6000 -525.2632 -409.4995 ENERGY: 4770 1316.0713 1809.6992 664.1779 33.8395 -8632.9001 120.3059 21.2359 0.0000 3880.4493 -787.1212 295.2644 -561.2339 -273.4369 49881.6000 -516.9827 -449.2730 ENERGY: 4780 1305.5461 1783.2253 680.9347 25.6129 -8631.2446 144.4060 21.0055 0.0000 3891.4531 -779.0609 296.1017 55.8487 183.0051 49881.6000 111.3215 145.1156 ENERGY: 4790 1303.1088 1768.6513 686.1436 26.1068 -8649.1246 154.7649 20.9916 0.0000 3908.7326 -780.6250 297.4165 -825.2928 -1074.2901 49881.6000 -416.5673 -319.9718 WRITING COORDINATES TO DCD FILE AT STEP 4800 TIMING: 4800 CPU: 609.087, 0.0813317/step Wall: 609.087, 0.0813317/step, 0.00451843 hours remaining, 11104 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 4800 1324.5381 1803.1122 674.7587 26.9193 -8663.5351 147.6341 21.0357 0.0000 3896.9552 -768.5817 296.5203 -78.6179 -688.3504 49881.6000 -1164.1467 -1084.8133 ENERGY: 4810 1318.1068 1773.4924 667.7260 24.4422 -8629.0711 161.5686 21.5221 0.0000 3908.8823 -753.3308 297.4278 1489.7516 859.8435 49881.6000 247.0178 425.5206 ENERGY: 4820 1299.5309 1775.0980 685.3344 26.9013 -8632.3808 153.6038 21.9966 0.0000 3920.9316 -748.9843 298.3447 -66.6452 -734.5906 49881.6000 58.8717 196.0015 ENERGY: 4830 1311.2367 1796.1313 691.8717 31.7513 -8609.6510 126.9275 22.0475 0.0000 3873.8182 -755.8668 294.7598 -235.9933 -683.5388 49881.6000 -1246.8978 -1096.4105 ENERGY: 4840 1336.1888 1810.4715 704.9230 27.3772 -8626.9804 117.3401 21.6568 0.0000 3878.5536 -730.4693 295.1201 831.1960 567.3446 49881.6000 130.3054 282.6703 ENERGY: 4850 1321.9547 1776.5704 705.5749 27.9972 -8596.4886 97.7557 21.4117 0.0000 3925.0482 -720.1758 298.6579 -982.1803 -888.4107 49881.6000 -316.0547 -209.9348 ENERGY: 4860 1315.7363 1752.3639 711.9291 25.1505 -8569.0309 97.4069 21.6381 0.0000 3908.1087 -736.6975 297.3690 -1435.7818 -1247.5539 49881.6000 -1311.5813 -1228.1831 ENERGY: 4870 1269.4577 1758.4705 704.0399 22.5226 -8544.1651 102.2106 21.1702 0.0000 3889.4581 -776.8355 295.9499 -158.3767 -25.8295 49881.6000 -530.1862 -500.4871 ENERGY: 4880 1326.5052 1748.3353 714.0572 27.1632 -8601.6758 87.2785 20.7833 0.0000 3906.4528 -771.1003 297.2430 -971.1233 -933.5858 49881.6000 -530.9501 -383.2292 ENERGY: 4890 1341.9966 1736.3407 714.2712 27.6298 -8588.6839 84.4323 21.0602 0.0000 3907.5158 -755.4373 297.3239 -230.8604 -305.8767 49881.6000 -649.3001 -587.4462 WRITING COORDINATES TO DCD FILE AT STEP 4900 TIMING: 4900 CPU: 617.217, 0.0813022/step Wall: 617.217, 0.0813022/step, 0.00225839 hours remaining, 11104 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 4900 1313.1954 1711.0122 693.5120 31.7136 -8585.2454 115.3332 21.1789 0.0000 3940.9500 -758.3499 299.8679 -229.3699 -515.6884 49881.6000 -397.5801 -294.7819 ENERGY: 4910 1280.1267 1752.2814 700.0898 30.2092 -8580.9366 109.5298 20.7929 0.0000 3912.5856 -775.3213 297.7096 714.9664 141.8710 49881.6000 -511.4414 -341.7583 ENERGY: 4920 1270.1996 1783.2911 697.7342 30.1190 -8607.5884 109.6422 20.7381 0.0000 3907.8998 -787.9644 297.3531 904.7129 422.4999 49881.6000 238.9771 396.0538 ENERGY: 4930 1317.1272 1780.4453 699.1091 27.4971 -8586.1892 133.5501 20.6473 0.0000 3828.5866 -779.2266 291.3181 79.3189 -57.1415 49881.6000 34.5401 252.9453 ENERGY: 4940 1314.7195 1794.1825 702.0753 23.6453 -8585.0908 120.0276 20.8426 0.0000 3806.7882 -802.8097 289.6595 -1621.0341 -1334.0414 49881.6000 -849.8317 -764.7949 ENERGY: 4950 1296.5898 1728.9321 687.1439 32.7004 -8605.0338 88.4809 20.7358 0.0000 3951.3060 -799.1449 300.6559 -863.7474 -411.7553 49881.6000 -899.1405 -839.6793 ENERGY: 4960 1259.1707 1839.6798 686.4924 32.1940 -8594.6094 76.0609 21.2145 0.0000 3903.5518 -776.2453 297.0222 -144.1599 72.2802 49881.6000 75.7781 92.9689 ENERGY: 4970 1280.5444 1754.9074 687.4629 27.6172 -8544.0011 56.0215 21.7982 0.0000 3954.1819 -761.4675 300.8747 -1432.9888 -1455.3062 49881.6000 -661.7792 -597.0826 ENERGY: 4980 1307.3617 1785.9839 680.8087 28.6218 -8560.6352 65.9029 22.1214 0.0000 3929.9501 -739.8847 299.0309 -597.5317 -1093.9847 49881.6000 -1638.6111 -1566.9596 ENERGY: 4990 1313.6194 1781.9592 687.0734 34.4488 -8577.3567 98.4764 22.1892 0.0000 3883.3933 -756.1970 295.4884 378.5848 -323.2638 49881.6000 -560.8261 -435.9583 TIMING: 5000 CPU: 625.387, 0.081705/step Wall: 625.387, 0.081705/step, 0 hours remaining, 11104 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 5000 1292.7550 1767.3981 700.3471 25.9329 -8593.7547 116.8975 22.5612 0.0000 3884.6321 -783.2307 295.5826 -179.8705 -886.2414 49881.6000 -953.1594 -716.4228 WRITING COORDINATES TO DCD FILE AT STEP 5000 TCL: Writing to files with basename heat. WRITING EXTENDED SYSTEM TO OUTPUT FILE AT STEP 5000 WRITING COORDINATES TO OUTPUT FILE AT STEP 5000 WRITING VELOCITIES TO OUTPUT FILE AT STEP 5000 TCL: Setting parameter langevinPiston to on TCL: Running for 5000 steps ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 5000 1292.7550 1767.3981 700.3471 25.9329 -8593.7547 116.8975 22.5612 0.0000 3884.6321 -783.2307 295.5826 -179.8705 -886.2414 49881.6000 -179.8705 -886.2414 ENERGY: 5010 1257.7376 1708.8042 698.5439 25.6251 -8621.2865 147.1865 22.7135 0.0000 3992.8385 -767.8373 303.8161 368.2424 -97.7516 49773.4898 -406.1836 -332.9253 ENERGY: 5020 1298.8680 1769.7162 677.8445 26.2122 -8673.4028 180.9399 22.6586 0.0000 3900.7623 -796.4010 296.8100 598.2951 339.4128 49636.4997 166.0267 309.7359 ENERGY: 5030 1327.7223 1805.9041 680.9399 25.2916 -8655.5045 121.5873 22.9385 0.0000 3917.8299 -753.2908 298.1087 -225.1062 -355.3216 49687.8284 65.8396 167.5141 ENERGY: 5040 1329.4493 1774.3928 679.2402 34.9442 -8624.0192 104.3446 23.3547 0.0000 3952.1152 -726.1784 300.7174 -952.1785 -980.8451 49807.9122 -1085.4887 -1030.6305 ENERGY: 5050 1312.7305 1827.8416 681.5427 25.0279 -8650.2225 107.2357 23.2188 0.0000 3926.7202 -745.9052 298.7851 -494.8423 -690.8530 49688.3572 -639.5659 -561.4157 ENERGY: 5060 1273.6433 1804.8892 678.2884 28.4620 -8673.4597 176.6360 22.8121 0.0000 3950.6428 -738.0858 300.6054 1348.4153 815.4869 49391.6957 150.9183 238.8395 ENERGY: 5070 1315.3741 1814.4077 679.3636 25.6918 -8677.7895 188.3459 22.8170 0.0000 3920.6503 -711.1390 298.3233 1080.9847 425.9720 49340.4387 346.2636 504.8149 ENERGY: 5080 1350.6661 1770.5444 680.3794 26.9786 -8692.1391 174.1810 22.5317 0.0000 3939.9874 -726.8704 299.7946 1150.0350 435.6767 49386.8907 509.4740 617.3097 ENERGY: 5090 1313.0176 1823.0050 675.2758 23.8163 -8669.6591 162.0812 22.5686 0.0000 3931.1719 -718.7227 299.1239 553.7763 -128.9112 49464.1557 -142.9493 17.7122 WRITING COORDINATES TO DCD FILE AT STEP 5100 Info: Initial time: 8 CPUs 0.0819924 s/step 0.948987 days/ns 11104 kB memory TIMING: 5100 CPU: 634.285, 0.0819938/step Wall: 634.285, 0.0819938/step, 0.111603 hours remaining, 11104 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 5100 1315.6889 1773.0615 683.4282 25.9796 -8630.0279 131.4936 22.5793 0.0000 3975.8290 -701.9677 302.5218 930.0746 230.1299 49473.0102 182.1325 299.8013 ENERGY: 5110 1303.1024 1822.6982 685.7159 27.8587 -8667.4228 118.0058 22.4187 0.0000 3991.0214 -696.6016 303.6778 -330.6189 -779.5064 49472.3176 -543.4913 -349.7042 ENERGY: 5120 1292.2697 1808.5957 662.5236 28.0879 -8657.5785 158.8944 22.4566 0.0000 3958.5580 -726.1925 301.2077 903.7758 584.7942 49365.4120 -93.1169 17.7930 ENERGY: 5130 1327.7470 1810.8995 662.4254 28.4715 -8657.8878 161.8245 22.6805 0.0000 3894.1252 -749.7141 296.3050 -151.7984 -188.0323 49326.6529 207.2094 273.6418 ENERGY: 5140 1311.5384 1743.5253 660.6367 24.9355 -8666.7616 128.6563 22.6808 0.0000 4028.7909 -745.9978 306.5517 407.0546 134.4345 49285.5199 -194.7091 -167.8237 ENERGY: 5150 1294.3716 1726.7510 674.3329 27.3594 -8597.2962 117.0758 22.8251 0.0000 4008.8213 -725.7591 305.0322 904.5935 326.8981 49251.9313 301.8218 357.3407 ENERGY: 5160 1308.2835 1745.3903 670.3826 20.1405 -8578.7068 68.3980 22.9781 0.0000 4006.1828 -736.9510 304.8315 1052.0074 13.6823 49318.3542 5.3669 95.1999 ENERGY: 5170 1298.4720 1796.4979 667.8118 24.3895 -8551.0115 50.6237 23.5548 0.0000 3936.6308 -753.0309 299.5392 1123.7344 -110.2553 49337.5942 -135.9341 -3.5838 ENERGY: 5180 1319.0581 1785.2274 683.4035 28.9382 -8565.2730 56.1763 23.5529 0.0000 3922.0803 -746.8362 298.4321 855.0821 -478.9744 49284.6162 -764.2921 -531.3919 ENERGY: 5190 1319.3012 1804.4251 689.0439 23.5236 -8616.4856 71.5142 23.3025 0.0000 3925.0674 -760.3077 298.6594 513.6321 -383.5551 49165.0415 -634.2823 -453.7738 TIMING: 5200 CPU: 642.505, 0.0822001/step Wall: 642.505, 0.0822001/step, 0.1096 hours remaining, 11104 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 5200 1285.5890 1744.4558 689.1828 18.7949 -8614.7019 154.7376 23.0474 0.0000 3936.9260 -761.9683 299.5617 1651.3108 1104.3924 48955.3599 619.6919 746.5971 WRITING COORDINATES TO DCD FILE AT STEP 5200 ENERGY: 5210 1263.1395 1777.4681 682.1236 25.7993 -8653.7406 172.5135 23.2495 0.0000 3916.3993 -793.0477 297.9998 882.0593 516.1184 48980.6015 766.2628 824.0317 ENERGY: 5220 1299.7239 1764.5929 677.6514 22.9884 -8648.7483 161.4250 23.4068 0.0000 3907.4524 -791.5075 297.3190 -200.1594 -513.3557 49070.9292 -306.0752 -246.4171 ENERGY: 5230 1319.1810 1831.4541 680.1427 18.9903 -8620.1699 142.7168 23.1298 0.0000 3854.4500 -750.1052 293.2861 1137.5979 546.5967 49046.6122 45.6336 132.5761 ENERGY: 5240 1294.9124 1750.8165 681.8142 25.9237 -8598.7621 111.4514 23.2685 0.0000 3945.4310 -765.1444 300.2088 105.2222 -678.9520 49109.1561 -60.4373 3.0954 ENERGY: 5250 1286.7988 1771.0910 682.2208 23.7784 -8607.2142 93.2923 23.2916 0.0000 3964.5376 -762.2037 301.6627 700.0497 -162.3663 49109.6262 -950.1333 -799.6199 ENERGY: 5260 1251.3007 1755.7349 681.4001 28.0874 -8602.0445 107.9161 23.3106 0.0000 3990.6445 -763.6501 303.6492 2276.5694 1222.6775 49034.6624 979.4628 1095.6682 ENERGY: 5270 1289.6938 1799.5581 679.9995 25.2425 -8565.8342 76.5732 23.4172 0.0000 3925.1943 -746.1557 298.6690 -544.4593 -1537.3328 49152.8489 -502.5451 -331.3213 ENERGY: 5280 1255.0307 1719.2204 691.4058 23.0649 -8543.9851 83.3981 23.1501 0.0000 4011.5416 -737.1734 305.2392 2026.1304 984.8709 49034.2764 -697.0285 -583.6890 ENERGY: 5290 1286.0201 1750.9606 693.6903 24.8664 -8581.5390 116.5507 23.4171 0.0000 3941.2593 -744.7745 299.8914 1648.4383 789.1238 49034.7207 1161.2224 1267.3563 WRITING COORDINATES TO DCD FILE AT STEP 5300 Info: Benchmark time: 8 CPUs 0.0822277 s/step 0.951709 days/ns 11104 kB memory TIMING: 5300 CPU: 650.728, 0.0822291/step Wall: 650.728, 0.0822291/step, 0.107355 hours remaining, 11104 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 5300 1297.9712 1828.5132 681.7466 18.9064 -8564.7644 72.3816 23.7010 0.0000 3917.0528 -724.4916 298.0495 -198.5813 -1218.4338 49226.5442 -537.3180 -437.5940 ENERGY: 5310 1290.2273 1819.6930 668.8177 25.3428 -8560.3156 65.3860 23.6708 0.0000 3947.2321 -719.9459 300.3459 727.2786 -63.5464 49221.5335 -694.7943 -583.3659 ENERGY: 5320 1276.9879 1790.9598 674.0617 26.3308 -8593.2910 77.6051 23.5316 0.0000 3984.6059 -739.2083 303.1897 358.0185 -456.6187 49164.6958 -145.8303 15.9740 ENERGY: 5330 1275.6993 1791.7185 663.7475 23.5569 -8632.8980 94.0953 23.3544 0.0000 4026.4012 -734.3250 306.3699 520.9675 -403.9511 49082.5063 -881.5794 -829.3816 ENERGY: 5340 1281.5943 1771.5978 660.0947 18.3826 -8642.9908 154.5799 22.9792 0.0000 4017.4958 -716.2665 305.6923 2446.9565 1396.7404 48887.2292 805.2858 979.1808 ENERGY: 5350 1278.2062 1790.0150 668.4650 24.8681 -8652.0227 136.8259 23.1365 0.0000 4044.2670 -686.2389 307.7293 874.4053 -263.3812 48943.3287 314.3248 448.2996 ENERGY: 5360 1314.5144 1777.3739 660.2272 25.2210 -8622.9861 131.5637 22.8766 0.0000 4015.2893 -675.9200 305.5244 924.9882 -91.1620 48978.8254 -689.6387 -580.1830 ENERGY: 5370 1284.9443 1818.8134 661.5523 18.1795 -8586.3609 136.4741 22.6955 0.0000 3967.1008 -676.6009 301.8577 2279.4735 1326.4971 48973.0884 732.8523 871.1029 ENERGY: 5380 1298.3366 1765.4966 669.6180 21.2772 -8579.0389 77.1698 22.8178 0.0000 4067.3751 -656.9478 309.4876 -942.4822 -1846.2524 49257.8398 -480.2904 -410.5958 ENERGY: 5390 1297.2797 1807.1298 675.0369 22.9301 -8540.8542 54.2593 22.8666 0.0000 3998.1409 -663.2109 304.2196 360.9210 -382.5682 49264.2480 -1481.4227 -1342.9129 WRITING COORDINATES TO DCD FILE AT STEP 5400 TIMING: 5400 CPU: 658.971, 0.0824345/step Wall: 658.971, 0.0824345/step, 0.105333 hours remaining, 11104 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 5400 1271.7811 1817.5183 667.3657 25.9197 -8506.0641 79.2138 22.2934 0.0000 3960.9707 -661.0013 301.3913 800.2654 136.1725 49135.7408 231.2305 280.3563 ENERGY: 5410 1265.1226 1770.6618 669.2156 22.7538 -8572.1602 75.3442 22.3911 0.0000 4081.4362 -665.2350 310.5575 -59.5465 -770.4359 49077.8229 -655.5415 -561.7658 ENERGY: 5420 1281.7017 1773.5847 661.8744 19.9008 -8599.5008 116.1048 22.6421 0.0000 4056.2147 -667.4776 308.6384 1833.8780 678.4512 48918.0923 168.7766 242.4618 ENERGY: 5430 1289.9000 1769.5458 681.1046 20.9606 -8534.4813 93.0939 22.8515 0.0000 3959.7834 -697.2417 301.3009 871.7917 -316.6801 48930.1977 45.5791 217.8956 ENERGY: 5440 1270.1975 1788.6197 679.2072 25.6688 -8539.3838 64.1054 23.1131 0.0000 4012.1610 -676.3112 305.2863 768.2428 -557.5485 48907.6194 -727.7455 -609.9017 ENERGY: 5450 1286.4884 1825.1000 681.0404 25.4615 -8571.2106 86.1406 23.3271 0.0000 3987.6956 -655.9570 303.4248 1576.1850 273.8135 48858.6782 -119.2510 22.7975 ENERGY: 5460 1289.0902 1836.8747 675.6942 26.8484 -8551.8840 37.6036 23.5251 0.0000 3990.8142 -671.4336 303.6621 508.4943 -649.3120 48863.7905 -410.0065 -269.3142 ENERGY: 5470 1291.4884 1770.2081 659.4043 25.0492 -8553.1024 72.5545 23.3377 0.0000 4035.9376 -675.1227 307.0955 729.1686 29.1542 48777.6501 -424.1782 -294.0547 ENERGY: 5480 1311.1152 1802.8768 662.2326 27.8093 -8571.0023 82.1142 23.2601 0.0000 4006.3322 -655.2619 304.8428 749.6294 158.4155 48655.1276 -19.4754 43.6083 ENERGY: 5490 1293.3789 1831.6315 665.8063 30.8443 -8585.7126 76.1839 22.8574 0.0000 3991.9543 -673.0560 303.7488 979.1224 281.4236 48585.3990 155.7703 211.8856 Info: Benchmark time: 8 CPUs 0.0829224 s/step 0.95975 days/ns 11104 kB memory TIMING: 5500 CPU: 667.264, 0.0829246/step Wall: 667.264, 0.0829246/step, 0.103656 hours remaining, 11104 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 5500 1269.2872 1799.5186 665.9674 28.5590 -8558.9282 63.4293 22.7908 0.0000 4028.3011 -681.0749 306.5144 1450.8023 468.8187 48626.0374 182.4595 314.6884 WRITING COORDINATES TO DCD FILE AT STEP 5500 ENERGY: 5510 1303.1352 1803.7872 680.9086 24.3809 -8491.0374 22.3823 23.0020 0.0000 3976.9816 -656.4595 302.6095 438.8424 -609.4340 48713.7086 -254.5359 -121.2775 ENERGY: 5520 1297.2222 1784.6982 684.3714 24.7042 -8543.0314 16.5677 22.4703 0.0000 4042.1869 -670.8106 307.5710 849.5464 -199.9080 48649.4251 -629.0168 -517.6234 ENERGY: 5530 1316.3099 1821.4715 667.8013 27.1204 -8545.7522 12.8585 21.8161 0.0000 4027.0120 -651.3626 306.4164 969.8149 34.7470 48542.0650 -71.9333 130.5065 ENERGY: 5540 1276.0426 1839.7281 666.3620 24.9571 -8539.8660 28.2955 21.7481 0.0000 4060.0236 -622.7090 308.9282 686.2997 -182.3467 48410.0266 -68.6421 104.0228 ENERGY: 5550 1287.6127 1821.9514 668.1447 23.7320 -8577.8346 71.3446 21.7555 0.0000 4058.2798 -625.0137 308.7955 1411.7851 1046.7146 48278.8335 90.6069 273.6581 ENERGY: 5560 1322.5346 1805.9697 685.6791 25.8199 -8568.3091 86.1521 21.8091 0.0000 4006.4268 -613.9179 304.8500 344.4847 97.5499 48316.4843 986.9674 1060.2935 ENERGY: 5570 1293.2409 1828.2124 683.3858 29.5399 -8574.0676 67.6336 21.4013 0.0000 4013.6847 -636.9691 305.4023 -394.6096 -597.3042 48406.2469 -647.2787 -541.7467 ENERGY: 5580 1299.3127 1807.9315 672.7934 23.6503 -8565.3368 93.1099 21.0746 0.0000 3999.2620 -648.2023 304.3049 535.6619 166.3958 48315.9673 -120.2457 -59.7970 ENERGY: 5590 1352.2368 1805.8612 658.4441 22.6344 -8588.1358 101.1768 21.0147 0.0000 4003.8876 -622.8804 304.6568 640.7729 142.5570 48207.7984 126.3167 235.2644 TIMING: 5600 CPU: 675.561, 0.0829756/step Wall: 675.561, 0.0829756/step, 0.101415 hours remaining, 11104 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 5600 1322.3574 1826.0806 662.6899 28.7861 -8612.8117 115.9935 20.8471 0.0000 3999.9752 -636.0819 304.3591 109.0768 -568.2829 48151.8696 -413.5522 -259.7192 WRITING COORDINATES TO DCD FILE AT STEP 5600 ENERGY: 5610 1333.1636 1829.7874 648.1629 27.5215 -8614.4344 135.4784 20.8322 0.0000 3971.3941 -648.0943 302.1844 1116.4884 646.0453 48063.1176 -59.7785 95.8029 ENERGY: 5620 1354.0337 1808.0596 656.2613 26.1007 -8573.0740 69.9413 20.8055 0.0000 3987.0693 -650.8026 303.3771 0.2067 -298.5925 48161.6174 264.5717 407.6224 ENERGY: 5630 1383.7560 1833.6652 648.1602 22.0365 -8565.0814 37.9312 21.1306 0.0000 3963.1649 -655.2368 301.5582 -471.2310 -579.1867 48230.1744 -510.3036 -428.3012 ENERGY: 5640 1344.4585 1775.1881 660.1800 25.0686 -8590.8750 43.4967 21.0684 0.0000 4075.8971 -645.5176 310.1360 339.3721 116.7416 48202.6364 -70.9950 32.3060 ENERGY: 5650 1315.2550 1796.9797 672.6784 26.2204 -8538.6264 34.5227 21.1821 0.0000 4009.9270 -661.8611 305.1164 -218.6493 -554.4517 48188.6202 -385.1357 -287.8236 ENERGY: 5660 1318.3995 1818.2060 661.5757 28.1121 -8573.3303 66.0459 21.3932 0.0000 4013.8938 -645.7041 305.4182 1396.2182 709.6197 47989.5670 -6.6343 137.1971 ENERGY: 5670 1337.1620 1848.7097 662.2876 20.6078 -8556.7162 85.6863 21.3307 0.0000 3931.3379 -649.5944 299.1365 1052.9641 175.1941 47950.9773 336.8555 473.5674 ENERGY: 5680 1296.2171 1799.6896 657.1731 26.8690 -8556.4037 86.6112 21.3990 0.0000 3985.4761 -682.9686 303.2559 1050.7195 93.3953 47980.4767 -126.3853 31.3735 ENERGY: 5690 1287.3387 1778.8089 671.7103 24.0362 -8490.1372 80.5061 21.6190 0.0000 3988.0420 -638.0761 303.4511 1538.4755 1019.5127 48053.7508 313.9558 504.8661 WRITING COORDINATES TO DCD FILE AT STEP 5700 TIMING: 5700 CPU: 683.904, 0.0834262/step Wall: 683.904, 0.0834262/step, 0.099648 hours remaining, 11104 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 5700 1338.1241 1800.2315 677.5697 24.3875 -8452.7039 16.3009 21.4460 0.0000 3970.3523 -604.2920 302.1051 -394.5252 -527.7069 48280.5944 196.2551 302.4838 ENERGY: 5710 1315.8173 1728.0194 658.4762 21.3950 -8465.0154 -12.6286 21.6788 0.0000 4109.3901 -622.8671 312.6845 -168.3808 -85.1860 48343.8560 -351.3083 -287.3265 ENERGY: 5720 1337.0756 1774.0668 660.8349 26.8414 -8383.8274 -36.3255 21.6502 0.0000 3955.1542 -644.5297 300.9487 435.5514 178.3478 48398.6640 247.7383 292.1764 ENERGY: 5730 1338.6109 1823.1742 663.5601 28.9121 -8398.8753 -66.0241 22.2693 0.0000 3927.7206 -660.6523 298.8613 -597.9383 -1219.9669 48402.1578 -523.6857 -435.8627 ENERGY: 5740 1303.7036 1788.8498 671.3236 17.8922 -8447.6945 -22.9514 22.1578 0.0000 4017.4527 -649.2661 305.6890 1732.9008 761.6292 48191.9205 -749.5462 -579.4082 ENERGY: 5750 1326.9137 1774.0122 680.9781 26.7192 -8490.9280 11.4486 22.1724 0.0000 3998.5591 -650.1246 304.2514 1690.9366 725.1232 48070.4676 1041.8469 1223.6939 ENERGY: 5760 1326.3770 1800.6324 665.6953 26.1094 -8476.7753 -8.5437 21.8183 0.0000 4015.5119 -629.1749 305.5413 228.9892 -572.2105 48121.0033 -578.0775 -376.9603 ENERGY: 5770 1337.9852 1724.6220 665.6109 25.6857 -8455.3557 13.1211 21.5960 0.0000 4033.9447 -632.7902 306.9439 1529.6477 1077.7312 48064.8455 351.9925 484.2559 ENERGY: 5780 1318.6167 1811.2398 672.0581 25.8790 -8480.8226 2.2420 21.8460 0.0000 3980.8000 -648.1412 302.9001 -244.2497 -456.5462 48285.1308 279.1270 396.5929 ENERGY: 5790 1293.3128 1842.2425 666.5346 25.7784 -8459.1580 -1.5835 22.3910 0.0000 3969.0822 -641.3999 302.0085 -251.9062 -385.1788 48389.0904 -819.0757 -723.3725 TIMING: 5800 CPU: 692.239, 0.0833504/step Wall: 692.239, 0.0833504/step, 0.0972422 hours remaining, 11104 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 5800 1300.4084 1830.7377 674.7468 27.9529 -8377.0235 -29.9731 22.9886 0.0000 3927.6845 -622.4776 298.8585 63.2954 -46.1621 48459.2416 100.0709 147.4117 WRITING COORDINATES TO DCD FILE AT STEP 5800 ENERGY: 5810 1336.7781 1783.4006 674.6109 24.1907 -8478.0982 -6.4517 23.0610 0.0000 4013.7953 -628.7134 305.4107 -1797.7241 -2043.5831 48504.8638 -1352.8877 -1274.6430 ENERGY: 5820 1302.8768 1827.8363 667.1734 29.1343 -8503.6284 44.0687 22.6689 0.0000 4000.5032 -609.3668 304.3993 1842.2828 1267.6976 48190.6644 -363.3313 -301.3300 ENERGY: 5830 1322.2951 1797.8037 669.5186 22.4862 -8539.4947 45.9241 22.6247 0.0000 4069.1495 -589.6928 309.6226 1347.0216 528.7031 48107.3394 952.9309 1154.1878 ENERGY: 5840 1286.6370 1794.0142 672.7455 27.0636 -8530.4368 50.6857 22.1571 0.0000 4094.0918 -583.0418 311.5205 209.9193 -685.0725 48196.0878 -391.9647 -243.5120 ENERGY: 5850 1296.4437 1800.3423 663.2267 26.6513 -8523.3750 69.0029 22.1670 0.0000 4048.6100 -596.9310 308.0598 1285.1323 592.6213 48184.6546 -418.3296 -242.6720 ENERGY: 5860 1353.5693 1789.9584 657.3565 22.9182 -8477.7948 21.9338 22.2562 0.0000 3994.6803 -615.1221 303.9562 307.2140 -150.7986 48331.3505 572.5016 709.1885 ENERGY: 5870 1350.2135 1771.2772 666.6535 24.6631 -8482.0185 29.9112 22.1238 0.0000 4033.9889 -583.1874 306.9472 -871.5642 -1089.3765 48393.4644 -1127.5556 -1036.4424 ENERGY: 5880 1308.2898 1784.8179 665.8762 26.3051 -8495.8741 67.4528 21.6159 0.0000 4028.4524 -593.0639 306.5260 1202.8816 1076.1861 48207.3097 316.5488 432.6696 ENERGY: 5890 1313.0747 1759.8987 655.7401 24.1419 -8509.9512 64.0042 21.4576 0.0000 4067.3280 -604.3061 309.4840 841.4137 661.7480 48209.4594 822.1854 878.6858 WRITING COORDINATES TO DCD FILE AT STEP 5900 TIMING: 5900 CPU: 700.558, 0.0831853/step Wall: 700.558, 0.0831853/step, 0.0947389 hours remaining, 11104 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 5900 1341.5583 1773.6077 659.9345 27.0237 -8447.8430 -11.3074 21.6527 0.0000 4030.7481 -604.6252 306.7006 -709.1535 -1139.7892 48410.3480 -211.2094 -126.9470 ENERGY: 5910 1352.2228 1772.5280 653.3870 29.5271 -8413.0654 -18.2231 21.7333 0.0000 4008.3374 -593.5529 304.9954 1194.4429 415.7071 48464.6630 -634.7509 -492.9356 ENERGY: 5920 1317.5131 1797.0920 664.3200 22.2799 -8394.2376 -29.5560 21.6801 0.0000 3988.2592 -612.6493 303.4677 283.3250 -566.3791 48610.5745 -145.5506 74.9592 ENERGY: 5930 1335.7379 1792.8788 672.7740 27.2115 -8367.2203 -21.7060 21.6301 0.0000 3934.5169 -604.1769 299.3784 -32.4949 -736.0196 48660.4606 -1076.3675 -867.0827 ENERGY: 5940 1312.8643 1766.2595 665.3965 23.7875 -8422.4754 16.4545 21.8900 0.0000 3997.8923 -617.9308 304.2006 234.7805 -17.5116 48471.1155 -348.7683 -214.8984 ENERGY: 5950 1360.8453 1763.6802 676.3436 23.4080 -8493.0435 21.8242 21.9258 0.0000 4019.3868 -605.6298 305.8362 -835.5103 -670.4321 48369.0683 -584.4203 -471.0220 ENERGY: 5960 1386.8603 1745.1718 666.5898 27.8459 -8537.5107 67.0621 22.1181 0.0000 4040.4695 -581.3932 307.4403 782.3953 863.0538 48118.9548 144.5776 202.5248 ENERGY: 5970 1335.0481 1804.6863 662.1877 30.4637 -8510.0841 30.0298 22.9137 0.0000 4015.2101 -609.5447 305.5184 694.5690 346.7101 48124.4661 794.0347 840.3531 ENERGY: 5980 1308.0588 1824.7922 659.5093 25.1402 -8539.2773 5.4598 23.6986 0.0000 4067.5837 -625.0347 309.5035 -545.4538 -1391.3299 48156.7418 -1070.5900 -951.3006 ENERGY: 5990 1294.0261 1833.1568 667.8907 18.3901 -8504.6569 49.9473 23.4925 0.0000 3999.5327 -618.2208 304.3255 1825.9615 899.9375 47976.1666 -276.0729 -110.4603 WRITING COORDINATES TO DCD FILE AT STEP 6000 TIMING: 6000 CPU: 708.826, 0.0826843/step Wall: 708.826, 0.0826843/step, 0.0918714 hours remaining, 11104 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 6000 1322.6196 1832.3940 673.2081 17.8522 -8513.1735 66.5298 23.4148 0.0000 3958.3017 -618.8532 301.1882 1280.7867 382.9867 47821.8381 779.9168 996.4283 ENERGY: 6010 1339.2475 1776.9273 675.7811 29.1375 -8572.2306 87.3411 23.3014 0.0000 4040.6515 -599.8431 307.4542 51.9056 -652.3114 47741.1739 -444.1905 -341.0433 ENERGY: 6020 1302.6350 1799.7196 689.6067 23.2356 -8642.3304 120.8215 22.9602 0.0000 4095.5227 -587.8291 311.6294 2183.0353 1404.5867 47602.5567 559.1366 695.3299 ENERGY: 6030 1331.8517 1815.3072 674.0991 21.8108 -8595.4382 92.4804 23.0885 0.0000 4047.2426 -589.5579 307.9557 1009.6262 138.9064 47734.1552 668.2819 756.5567 ENERGY: 6040 1340.0030 1795.4118 685.8145 27.7991 -8569.5484 49.2290 23.3570 0.0000 4057.9632 -589.9708 308.7714 738.9266 -271.2715 47840.2657 -607.1037 -508.8297 ENERGY: 6050 1326.3876 1810.6889 687.7323 25.4904 -8555.8949 32.4704 23.6268 0.0000 4051.6036 -597.8948 308.2875 1844.0929 839.5265 47829.3757 455.9527 621.9455 ENERGY: 6060 1328.5137 1830.0940 675.2341 22.1312 -8512.0397 4.7819 23.6021 0.0000 3995.5353 -632.1474 304.0213 8.9608 -860.4644 47961.9617 -177.3013 -32.8178 ENERGY: 6070 1302.8637 1797.9105 676.2684 28.6829 -8494.4891 19.8180 23.9144 0.0000 4021.0049 -624.0262 305.9593 659.7434 89.4525 48007.0638 -625.0485 -463.7201 ENERGY: 6080 1301.5997 1817.3365 667.6685 32.1998 -8436.2347 -13.9086 23.7441 0.0000 3995.5840 -612.0106 304.0250 -15.1552 -354.6765 48151.9848 -38.5104 63.8735 ENERGY: 6090 1356.0283 1805.9040 665.5178 23.2433 -8433.0899 -52.6156 24.0710 0.0000 4016.8345 -594.1066 305.6420 -1024.3777 -1257.5501 48246.4616 -818.2382 -707.7527 WRITING COORDINATES TO DCD FILE AT STEP 6100 TIMING: 6100 CPU: 717.121, 0.0829542/step Wall: 717.121, 0.0829542/step, 0.089867 hours remaining, 11104 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 6100 1350.6062 1804.5698 676.8708 28.1593 -8437.6621 -65.2914 24.3924 0.0000 4055.3650 -562.9900 308.5738 -505.6236 -1040.3051 48143.4185 -1446.0325 -1375.3193 ENERGY: 6110 1366.6877 1802.9855 675.9541 17.5999 -8463.6611 -15.8340 24.2922 0.0000 4029.2801 -562.6956 306.5889 442.7839 -122.0617 47882.6783 -400.0180 -295.4288 ENERGY: 6120 1354.8761 1826.3719 675.4631 27.3630 -8579.0818 102.9861 23.9901 0.0000 4023.9628 -544.0688 306.1843 1764.1900 958.2730 47493.2034 272.5257 439.5327 ENERGY: 6130 1384.8473 1812.0926 678.9438 20.7415 -8634.8651 155.3920 24.1277 0.0000 4006.8731 -551.8472 304.8840 1708.4938 1055.6909 47395.7778 1014.9047 1137.5902 ENERGY: 6140 1389.7618 1762.5630 665.7200 23.3622 -8605.0042 113.3388 24.8782 0.0000 4053.6458 -571.7344 308.4429 998.3831 339.3316 47641.8333 315.5910 485.4514 ENERGY: 6150 1383.7676 1801.0438 667.0709 16.5279 -8532.5549 74.6351 24.5898 0.0000 4025.8033 -539.1166 306.3244 46.4091 -527.5720 47846.4035 -50.3756 55.3478 ENERGY: 6160 1396.1578 1844.2300 664.3364 21.7406 -8514.5997 20.4391 24.7341 0.0000 4004.0961 -538.8655 304.6727 -128.9767 -801.3874 48005.1204 -1260.1716 -1128.4699 ENERGY: 6170 1381.9195 1831.5856 666.3547 27.4787 -8553.4361 38.0813 24.1748 0.0000 4059.8548 -523.9867 308.9154 721.4886 91.7248 47959.8031 -148.6544 -3.5498 ENERGY: 6180 1353.1438 1850.1693 663.8332 19.6272 -8530.0906 47.4618 24.1264 0.0000 4043.2681 -528.4607 307.6533 -453.7430 -979.5901 47960.8210 -695.6571 -553.3169 ENERGY: 6190 1347.8111 1824.5095 659.3420 26.8115 -8502.6103 50.5011 24.0450 0.0000 4004.2042 -565.3859 304.6809 71.7700 -378.2200 47828.8546 -692.3947 -624.1921 WRITING COORDINATES TO DCD FILE AT STEP 6200 TIMING: 6200 CPU: 725.458, 0.0833672/step Wall: 725.458, 0.0833672/step, 0.0879987 hours remaining, 11104 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 6200 1355.2163 1835.8756 653.4967 19.6745 -8552.2906 97.1119 24.2809 0.0000 3976.9007 -589.7341 302.6034 1220.2323 691.9737 47614.8998 317.7333 419.0292 ENERGY: 6210 1345.4001 1794.9312 658.2558 24.1152 -8591.8627 86.5174 24.2830 0.0000 4077.6202 -580.7399 310.2672 423.9554 -168.2743 47595.7827 -12.2069 93.7732 ENERGY: 6220 1349.4419 1772.5013 651.8550 23.1256 -8582.0415 100.5623 24.4621 0.0000 4075.4600 -584.6333 310.1028 637.3582 -125.8713 47571.7458 65.2754 145.6336 ENERGY: 6230 1327.5844 1836.0503 644.6749 28.1183 -8638.7744 84.7746 24.5538 0.0000 4078.7352 -614.2829 310.3520 308.0543 -583.0183 47575.2780 -758.9834 -607.9459 ENERGY: 6240 1320.0880 1819.8600 640.8722 30.1606 -8638.4856 105.1562 24.3309 0.0000 4078.0125 -620.0052 310.2970 1257.3567 244.6436 47542.8114 13.9790 149.2236 ENERGY: 6250 1339.9984 1849.2245 656.6011 20.0292 -8615.6958 51.4717 24.4795 0.0000 4029.1525 -644.7388 306.5792 791.1846 -28.6172 47614.1729 -202.4394 -23.9480 ENERGY: 6260 1360.7279 1778.1503 668.2453 24.5054 -8504.4852 8.8473 25.1032 0.0000 4041.5459 -597.3599 307.5223 11.3737 -648.8271 47713.8533 -291.7199 -162.1526 ENERGY: 6270 1365.8151 1820.5075 655.3426 23.6116 -8587.7840 27.0404 24.8830 0.0000 4061.2150 -609.3687 309.0189 229.4237 -165.2967 47687.8431 -581.3742 -500.0450 ENERGY: 6280 1353.9049 1872.7738 640.4904 26.1426 -8590.9064 37.4683 24.5194 0.0000 4033.1487 -602.4584 306.8833 1007.3464 479.8500 47555.8487 300.1151 447.2350 ENERGY: 6290 1368.1467 1809.9887 645.0502 19.8599 -8576.1591 56.7034 24.4866 0.0000 4014.6625 -637.2611 305.4767 759.9378 335.0360 47495.8780 172.0483 276.1913 WRITING COORDINATES TO DCD FILE AT STEP 6300 TIMING: 6300 CPU: 733.926, 0.0846775/step Wall: 733.926, 0.0846775/step, 0.0870296 hours remaining, 11104 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 6300 1389.5070 1807.9354 654.8438 30.0948 -8588.6776 58.7905 24.7216 0.0000 3979.7220 -643.0623 302.8181 801.2242 186.5271 47421.5285 336.4598 444.0580 ENERGY: 6310 1334.5826 1800.8277 656.8983 19.5872 -8579.6175 52.5194 24.9930 0.0000 4041.3594 -648.8499 307.5081 1972.1623 1089.4400 47468.8605 453.4478 553.6958 ENERGY: 6320 1355.4635 1790.6685 671.3354 29.4174 -8546.7554 15.7712 24.9337 0.0000 3988.3980 -670.7677 303.4782 -13.4893 -917.6736 47681.9995 -240.2955 -65.8452 ENERGY: 6330 1354.0893 1799.0202 656.9548 20.5545 -8555.6384 11.3649 25.0373 0.0000 4021.5988 -667.0186 306.0045 561.6428 -381.2607 47685.1370 -699.4100 -562.0379 ENERGY: 6340 1380.3055 1743.9316 642.1649 23.5721 -8530.7646 53.0853 25.2702 0.0000 4001.2115 -661.2234 304.4532 834.1093 -63.5979 47553.0923 -191.9608 -73.8735 ENERGY: 6350 1372.9702 1770.5864 649.2995 21.9469 -8525.7795 50.6930 25.2003 0.0000 4007.9259 -627.1574 304.9641 836.8993 -262.1686 47487.2112 -156.6436 -52.6959 ENERGY: 6360 1354.1458 1791.6583 654.3834 21.7055 -8567.8512 40.4709 24.7495 0.0000 4048.0317 -632.7060 308.0158 1485.4311 348.2972 47426.6399 -163.2792 12.4848 ENERGY: 6370 1362.9337 1791.7175 664.4439 29.4133 -8563.7375 8.8865 24.8692 0.0000 4051.7216 -629.7517 308.2965 1489.5127 535.4312 47507.0538 395.7782 629.5835 ENERGY: 6380 1411.9476 1825.8300 658.0298 24.0427 -8513.4812 -52.0112 25.1939 0.0000 4003.5045 -616.9438 304.6277 -1027.3125 -1467.4048 47754.4353 -870.6285 -767.1006 ENERGY: 6390 1409.0642 1756.8888 670.8632 22.3686 -8500.3634 -18.7248 24.8516 0.0000 4031.1573 -603.8945 306.7318 136.7971 52.4929 47742.4450 -785.4597 -658.5205 WRITING COORDINATES TO DCD FILE AT STEP 6400 TIMING: 6400 CPU: 742.389, 0.0846329/step Wall: 742.389, 0.0846329/step, 0.0846329 hours remaining, 11104 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 6400 1371.7230 1837.4905 674.6918 24.6587 -8530.2989 1.0081 24.1786 0.0000 3981.2238 -615.3244 302.9323 -176.6500 -276.6211 47726.7607 39.9954 107.2435 ENERGY: 6410 1362.9053 1791.1834 657.7872 26.9646 -8558.0713 41.4158 23.7976 0.0000 4047.2800 -606.7376 307.9586 -336.9977 -529.1030 47689.2467 -535.5056 -496.3085 ENERGY: 6420 1371.3564 1801.6835 663.5211 20.8927 -8597.6815 69.3439 23.7154 0.0000 4047.1393 -600.0292 307.9479 993.1317 349.4792 47500.9228 23.9123 124.9541 ENERGY: 6430 1371.7169 1811.3911 664.2111 23.6981 -8639.0695 83.7910 24.3119 0.0000 4076.9834 -582.9661 310.2187 257.1675 -713.9284 47446.3005 -447.4112 -315.1651 ENERGY: 6440 1358.0706 1860.3582 671.2401 26.2913 -8646.3702 125.4415 24.0479 0.0000 4005.6330 -575.2877 304.7896 2622.6377 1554.3147 47299.3084 95.0703 280.6709 ENERGY: 6450 1362.9270 1789.4637 667.5864 25.1699 -8625.7532 124.2249 23.8179 0.0000 4078.3859 -554.1775 310.3254 2075.4116 1218.5309 47362.5001 1601.2842 1763.6970 ENERGY: 6460 1368.4301 1786.3257 684.7157 30.0794 -8586.1660 36.3167 23.7514 0.0000 4099.6982 -556.8489 311.9471 -991.8898 -1609.4273 47678.9234 -1003.9098 -877.6616 ENERGY: 6470 1374.0002 1764.6687 673.0533 21.0120 -8592.1992 53.3827 23.4145 0.0000 4098.8332 -583.8346 311.8813 1484.3163 911.6379 47674.4680 -393.9093 -302.5408 ENERGY: 6480 1364.5337 1805.6709 686.6441 31.5089 -8561.8017 16.3755 23.6200 0.0000 4024.8941 -608.5544 306.2552 -107.0311 -551.6687 47881.9386 337.3736 467.9529 ENERGY: 6490 1345.2322 1795.1650 671.1657 19.4956 -8506.2442 -25.6712 23.6660 0.0000 4064.9024 -612.2884 309.2995 -1628.5208 -2180.5327 48038.2264 -1723.6472 -1666.1625 WRITING COORDINATES TO DCD FILE AT STEP 6500 TIMING: 6500 CPU: 750.808, 0.08419/step Wall: 750.808, 0.08419/step, 0.0818514 hours remaining, 11104 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 6500 1313.6167 1808.5240 677.6912 29.4232 -8568.3318 45.0192 23.5988 0.0000 4060.3503 -610.1084 308.9531 1422.2203 712.1760 47827.3730 -806.9120 -712.3290 ENERGY: 6510 1323.7219 1832.5627 679.8291 33.0453 -8637.8081 73.1643 23.7125 0.0000 4042.0940 -629.6782 307.5640 1126.3771 227.0113 47744.4533 430.7756 603.0947 ENERGY: 6520 1356.2889 1821.0831 678.9272 27.1399 -8611.0564 88.6255 24.0872 0.0000 3979.3496 -635.5551 302.7897 698.7033 -158.7695 47700.7199 -284.9224 -155.7202 ENERGY: 6530 1337.6166 1790.2282 680.2730 24.8111 -8642.5906 142.3984 24.4492 0.0000 4009.1242 -633.6900 305.0553 1391.1003 611.8933 47581.5390 169.1809 298.4104 ENERGY: 6540 1317.3163 1806.4398 661.6333 24.5941 -8686.5024 123.0806 24.0833 0.0000 4055.8039 -673.5511 308.6071 574.8958 -259.2157 47569.5746 227.6426 358.1836 ENERGY: 6550 1311.2771 1804.2342 669.1904 27.4018 -8631.1039 96.1073 23.9665 0.0000 4012.3794 -686.5472 305.3030 689.9926 -60.3685 47568.7910 -507.9354 -368.1239 ENERGY: 6560 1357.0672 1768.8319 655.3294 26.3792 -8603.8191 43.3243 23.9994 0.0000 4029.4573 -699.4304 306.6024 1026.6168 282.7540 47621.5744 368.1457 474.6473 ENERGY: 6570 1323.8277 1787.8669 672.2685 26.2028 -8529.2090 22.4755 24.1853 0.0000 3998.5380 -673.8444 304.2498 -450.0238 -1334.8218 47699.7595 -919.1920 -819.4830 ENERGY: 6580 1294.0269 1833.4003 675.4927 22.5281 -8542.9339 43.8859 24.2661 0.0000 3985.2519 -664.0820 303.2388 1951.6349 864.5303 47559.0788 -358.0766 -221.8968 ENERGY: 6590 1344.7657 1812.1167 689.9771 32.3406 -8566.7755 39.6385 24.4938 0.0000 3973.6425 -649.8006 302.3555 905.2650 -91.0026 47528.4885 464.5517 650.8150 WRITING COORDINATES TO DCD FILE AT STEP 6600 TIMING: 6600 CPU: 759.233, 0.0842501/step Wall: 759.233, 0.0842501/step, 0.0795696 hours remaining, 11104 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 6600 1384.9317 1787.6319 678.7737 24.3024 -8531.3793 -4.3125 24.8478 0.0000 4011.6603 -623.5439 305.2483 -409.6221 -1288.1243 47585.7765 -936.2335 -792.3547 ENERGY: 6610 1363.6522 1764.4401 687.5270 28.8123 -8533.4927 -26.6569 24.6053 0.0000 4073.2237 -617.8891 309.9326 1137.4833 282.8022 47486.2733 -797.4356 -681.9730 ENERGY: 6620 1346.0204 1761.1536 692.7755 22.4619 -8504.5080 6.4332 24.6100 0.0000 4048.9431 -602.1104 308.0851 1969.6440 1080.5019 47421.2252 1275.4003 1416.3415 ENERGY: 6630 1315.7104 1792.5846 698.7113 28.3969 -8540.3234 -1.3108 24.4997 0.0000 4103.2378 -578.4935 312.2164 449.6934 -599.4914 47522.2479 -280.0702 -160.6956 ENERGY: 6640 1314.0059 1819.1533 699.6904 23.9546 -8502.8864 6.0156 24.5492 0.0000 4055.8850 -559.6324 308.6133 1499.5322 313.0921 47544.7507 -360.7425 -229.5019 ENERGY: 6650 1335.1895 1831.6215 719.7474 26.5495 -8537.2447 15.1634 24.9998 0.0000 4044.3099 -539.6638 307.7326 1089.9682 -23.9473 47543.7671 65.8181 241.4710 ENERGY: 6660 1331.9277 1807.8406 712.3963 24.2580 -8555.8303 15.3406 24.6660 0.0000 4107.3149 -532.0862 312.5266 344.6467 -588.9251 47487.5441 -544.3392 -435.0916 ENERGY: 6670 1325.9184 1778.7455 711.5147 25.7728 -8555.3013 48.3639 24.1944 0.0000 4096.1846 -544.6070 311.6797 1308.8118 473.0982 47334.4406 -105.2764 6.9410 ENERGY: 6680 1324.2330 1836.6201 691.1299 23.8305 -8635.8714 80.7831 23.9871 0.0000 4114.3170 -540.9707 313.0594 662.9732 -281.9831 47198.5754 261.0805 382.6035 ENERGY: 6690 1371.8004 1803.0743 696.4878 25.6813 -8614.4958 71.3918 24.0260 0.0000 4056.1013 -565.9327 308.6298 1590.6976 572.8979 47133.1346 -346.5342 -219.0967 WRITING COORDINATES TO DCD FILE AT STEP 6700 TIMING: 6700 CPU: 767.732, 0.0849875/step Wall: 767.732, 0.0849875/step, 0.0779052 hours remaining, 11104 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 6700 1361.3273 1826.3225 701.8987 22.9612 -8650.3321 62.1726 24.1738 0.0000 4115.1177 -536.3582 313.1203 1259.9334 189.5599 47128.7608 772.8922 890.4017 ENERGY: 6710 1348.7752 1822.3309 689.1315 19.3709 -8621.3288 46.3403 23.7910 0.0000 4159.6171 -511.9719 316.5063 801.0049 -54.6886 47166.9655 -285.9228 -133.5580 ENERGY: 6720 1361.3950 1839.2426 690.9655 31.1603 -8636.2274 47.6263 23.4917 0.0000 4137.5467 -504.7992 314.8270 1177.9236 329.4528 47160.3549 159.7104 223.3527 ENERGY: 6730 1366.2770 1837.2413 686.0062 23.4485 -8594.4957 23.2061 23.4492 0.0000 4138.6102 -496.2571 314.9079 388.6493 -558.4651 47264.2356 -51.1643 0.1915 ENERGY: 6740 1336.5235 1864.0687 693.8474 27.1324 -8558.9927 27.6463 23.3769 0.0000 4055.8538 -530.5437 308.6109 738.8915 -717.4597 47322.9691 -1253.6524 -1176.4476 ENERGY: 6750 1360.0932 1830.7157 700.8182 24.6614 -8619.2963 75.3104 23.5360 0.0000 4065.3386 -538.8229 309.3326 3103.8140 1430.4594 47192.5330 454.3585 634.3074 ENERGY: 6760 1350.1096 1876.5247 703.0923 28.2042 -8577.0502 45.7665 24.3539 0.0000 4062.2587 -486.7402 309.0983 1145.3552 -664.2997 47252.2992 167.4814 365.7946 ENERGY: 6770 1328.2937 1818.8493 698.1708 27.4977 -8551.2994 55.0544 24.3587 0.0000 4106.9863 -492.0884 312.5016 1553.6043 -147.2199 47237.3875 -722.9589 -550.2243 ENERGY: 6780 1316.9322 1831.3948 687.1484 20.9367 -8618.4638 77.9218 24.2625 0.0000 4165.4069 -494.4607 316.9469 2233.7618 754.8803 47136.4808 231.8194 421.5527 ENERGY: 6790 1336.4950 1829.5005 702.3388 26.9613 -8586.1175 44.1184 24.4543 0.0000 4134.8263 -487.4228 314.6200 1592.6120 251.1216 47179.6351 516.7707 645.0787 WRITING COORDINATES TO DCD FILE AT STEP 6800 TIMING: 6800 CPU: 776.194, 0.0846248/step Wall: 776.194, 0.0846248/step, 0.0752221 hours remaining, 11104 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 6800 1345.3531 1842.0074 708.7115 28.8158 -8596.7533 12.7021 24.3207 0.0000 4123.8403 -511.0023 313.7841 1053.8407 -73.9365 47342.8143 -450.0022 -344.6273 ENERGY: 6810 1331.8878 1864.5928 696.9250 22.4997 -8494.9116 -17.4045 24.4575 0.0000 4063.0561 -508.8971 309.1590 863.6915 -179.1205 47486.0634 39.1276 151.1101 ENERGY: 6820 1301.7972 1848.3928 687.3669 24.6583 -8465.4004 -37.0440 24.7350 0.0000 4093.1720 -522.3222 311.4505 291.2058 -736.1662 47604.8558 -894.4620 -778.1966 ENERGY: 6830 1372.0110 1839.1426 686.0751 23.3089 -8512.2998 -50.2485 25.2124 0.0000 4106.8034 -509.9950 312.4877 687.8187 -85.2426 47578.6025 -399.9880 -271.0270 ENERGY: 6840 1375.1426 1813.2193 683.9449 18.6518 -8514.2286 -6.4111 24.9996 0.0000 4084.9799 -519.7016 310.8272 998.4021 311.9105 47486.3341 -94.9193 17.3948 ENERGY: 6850 1351.9130 1824.0663 681.7441 23.5538 -8536.4776 28.5886 24.6705 0.0000 4090.0653 -511.8761 311.2141 724.8281 -214.4213 47437.4933 -13.4971 61.7835 ENERGY: 6860 1322.5915 1842.8059 671.6598 21.2565 -8553.7469 37.0486 24.9192 0.0000 4089.9576 -543.5079 311.2059 1879.8536 536.3739 47334.7354 46.0873 155.3267 ENERGY: 6870 1346.0726 1847.3661 677.9831 22.1846 -8557.6639 18.5337 25.1253 0.0000 4096.8459 -523.5525 311.7300 1302.6630 -314.3687 47345.9489 -14.9743 137.4339 ENERGY: 6880 1318.2485 1827.7276 693.6651 19.7451 -8527.5695 44.6291 25.1885 0.0000 4070.0762 -528.2893 309.6931 1814.8771 236.9182 47380.8547 -340.4498 -210.0448 ENERGY: 6890 1365.7088 1798.4816 690.0439 27.5861 -8558.4212 17.5383 25.4897 0.0000 4098.7309 -534.8420 311.8735 1490.9981 151.6331 47455.5842 162.4172 337.0047 WRITING COORDINATES TO DCD FILE AT STEP 6900 TIMING: 6900 CPU: 784.684, 0.084898/step Wall: 784.684, 0.084898/step, 0.0731067 hours remaining, 11104 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 6900 1357.2343 1848.5285 678.4889 23.6209 -8518.3022 16.1580 25.3969 0.0000 4027.1322 -541.7425 306.4255 140.8497 -1200.2091 47566.4919 -830.3756 -741.0283 ENERGY: 6910 1349.7960 1806.0512 679.6422 22.0770 -8551.4096 49.3146 25.1203 0.0000 4062.1968 -557.2115 309.0936 1507.4224 72.0585 47466.2925 -585.0389 -499.5982 ENERGY: 6920 1336.2425 1836.3286 693.5024 25.1006 -8594.3343 89.2714 24.8513 0.0000 4006.1744 -582.8631 304.8308 1952.7017 274.7545 47298.3451 474.6955 656.2637 ENERGY: 6930 1344.8535 1806.5259 682.5757 24.9220 -8598.7592 62.7674 25.1156 0.0000 4099.0197 -552.9796 311.8954 1496.3391 -45.4262 47263.8603 -285.0185 -163.9912 ENERGY: 6940 1351.3914 1844.4770 689.2724 21.2846 -8595.6072 46.5058 25.7778 0.0000 4057.2667 -559.6314 308.7185 1924.9629 620.6682 47211.8467 153.6618 350.5193 ENERGY: 6950 1329.6185 1829.6614 682.3540 24.2240 -8523.7699 4.4540 25.7383 0.0000 4062.4000 -565.3197 309.1090 735.1077 -609.9584 47263.5478 145.0363 234.0567 ENERGY: 6960 1324.2205 1799.0903 684.4315 25.2307 -8537.9317 38.1834 25.4743 0.0000 4073.2572 -568.0438 309.9352 427.6562 -910.8447 47178.3000 -1554.4821 -1416.5907 ENERGY: 6970 1323.4950 1836.0673 695.4093 23.5859 -8588.3231 43.4141 24.9940 0.0000 4083.6193 -557.7382 310.7236 2946.2259 1474.3646 46965.2794 686.2211 817.4396 ENERGY: 6980 1365.8220 1845.8391 681.5833 25.8895 -8619.9458 37.0580 25.1017 0.0000 4097.1828 -541.4694 311.7557 600.7860 -739.2835 46979.2903 39.9644 190.8296 ENERGY: 6990 1344.6945 1855.2677 686.1211 22.7288 -8605.2585 51.6081 25.4058 0.0000 4061.2036 -558.2289 309.0180 2387.8671 1009.1099 46912.6675 -125.6156 38.2208 WRITING COORDINATES TO DCD FILE AT STEP 7000 TIMING: 7000 CPU: 793.195, 0.0851056/step Wall: 793.195, 0.0851056/step, 0.0709213 hours remaining, 11104 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 7000 1346.8007 1850.2555 691.9553 20.8212 -8574.5658 36.4546 26.1932 0.0000 4072.7261 -529.3591 309.8948 1323.9592 175.4014 47063.1317 847.4662 990.7734 ENERGY: 7010 1314.0474 1853.6922 694.1004 25.1201 -8542.8356 -11.7683 26.6939 0.0000 4086.6640 -554.2859 310.9553 -392.1104 -1512.2370 47239.8056 -1283.4200 -1105.5970 ENERGY: 7020 1323.8967 1830.9800 702.3491 26.8954 -8583.0143 50.8523 26.5097 0.0000 4069.4856 -552.0455 309.6482 1183.0356 313.3467 47071.1328 -845.3228 -736.3407 ENERGY: 7030 1358.5785 1802.4996 699.8751 29.1040 -8595.6831 42.0362 25.9235 0.0000 4093.1185 -544.5477 311.4464 564.9565 -213.6107 46977.9670 -12.4510 102.6675 ENERGY: 7040 1317.6288 1847.8574 702.7571 31.4483 -8619.4357 64.3438 25.1947 0.0000 4099.3496 -530.8560 311.9206 1622.5979 510.5743 46881.1166 343.6808 410.3335 ENERGY: 7050 1306.4230 1811.3186 692.4807 24.6178 -8599.6487 60.5141 25.3042 0.0000 4145.4347 -533.5554 315.4272 1652.0451 110.2928 46925.2888 214.2859 306.5315 ENERGY: 7060 1314.1092 1902.0365 692.5886 24.2425 -8616.1464 49.3826 25.4698 0.0000 4095.7756 -512.5416 311.6486 1553.3380 -281.8516 47009.1279 -481.0596 -275.8131 ENERGY: 7070 1338.3713 1868.7917 703.1241 26.8644 -8617.6430 64.4641 25.1101 0.0000 4108.0052 -482.9122 312.5792 2557.1914 780.2944 47011.9397 34.7770 222.7839 ENERGY: 7080 1309.6310 1843.8599 711.9424 27.2212 -8585.5427 68.4293 25.2707 0.0000 4098.3826 -500.8057 311.8470 1627.2131 277.8048 47099.6136 393.8447 597.0498 ENERGY: 7090 1322.5192 1841.5102 725.7948 24.0609 -8573.8183 13.9585 25.4170 0.0000 4112.7083 -507.8495 312.9370 340.3787 -796.9747 47227.9471 -422.9436 -353.9392 WRITING COORDINATES TO DCD FILE AT STEP 7100 TIMING: 7100 CPU: 801.752, 0.0855686/step Wall: 801.752, 0.0855686/step, 0.0689303 hours remaining, 11104 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 7100 1316.0239 1858.2135 706.0973 19.7861 -8574.8215 32.2043 25.1893 0.0000 4106.0868 -511.2203 312.4332 1018.1331 58.2456 47182.2733 -771.3377 -662.6796 ENERGY: 7110 1319.0044 1845.5060 708.3690 22.9793 -8541.8886 14.5939 25.3660 0.0000 4092.2179 -513.8521 311.3779 1928.9135 676.1923 47144.0384 595.7226 659.3559 ENERGY: 7120 1347.4577 1851.0204 710.8510 22.5651 -8508.2731 -38.5172 25.6302 0.0000 4100.4528 -488.8131 312.0045 42.4459 -1463.3444 47345.7130 -765.0757 -676.4305 ENERGY: 7130 1344.7993 1869.3690 708.1143 21.6935 -8562.3958 5.5151 25.7264 0.0000 4083.7902 -503.3882 310.7366 2103.9702 399.7589 47287.6809 -753.7065 -536.5793 ENERGY: 7140 1325.2342 1879.9344 705.8343 23.1256 -8542.0822 -3.6068 26.4021 0.0000 4081.8262 -503.3321 310.5872 902.7868 -517.9998 47319.0018 12.8927 201.5862 ENERGY: 7150 1347.8775 1867.4016 722.2696 20.8665 -8547.5424 21.5926 26.1814 0.0000 4019.5327 -521.8205 305.8473 764.5564 -361.3653 47284.5162 -913.1336 -747.7098 ENERGY: 7160 1343.3860 1857.4678 699.6269 23.6605 -8573.3652 63.6781 25.6998 0.0000 4055.3894 -504.4568 308.5756 1819.6819 962.4249 47098.4067 387.6828 520.2461 ENERGY: 7170 1361.0073 1833.1217 693.8296 19.0231 -8588.2511 76.8093 25.8162 0.0000 4083.8273 -494.8166 310.7395 53.8303 -588.4009 47093.5689 -30.6662 44.8500 ENERGY: 7180 1338.1803 1834.0313 697.6488 22.1442 -8572.6829 96.3581 25.3653 0.0000 4067.7072 -491.2477 309.5129 1281.3569 373.4145 46995.2249 -286.0962 -267.7896 ENERGY: 7190 1323.1918 1902.7459 697.3756 23.7379 -8600.4339 101.5319 24.8392 0.0000 4042.2506 -484.7610 307.5759 2706.4133 1394.8222 46956.7060 993.5202 1095.3399 WRITING COORDINATES TO DCD FILE AT STEP 7200 TIMING: 7200 CPU: 810.279, 0.0852782/step Wall: 810.279, 0.0852782/step, 0.0663275 hours remaining, 11104 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 7200 1383.5882 1864.3654 685.6109 24.5646 -8554.2578 23.8212 25.0052 0.0000 4066.0599 -481.2425 309.3875 377.8631 -1234.1026 47197.6641 -134.7231 28.7557 ENERGY: 7210 1357.1341 1872.9215 674.8487 26.5760 -8551.6411 -2.1088 25.1594 0.0000 4124.9622 -472.1481 313.8694 1170.7535 -645.0815 47246.5102 -1281.8658 -1137.9310 ENERGY: 7220 1332.9262 1883.3244 670.3293 20.2350 -8562.6525 4.4098 24.4938 0.0000 4156.9033 -470.0306 316.2998 1472.5555 -469.7764 47188.8488 -305.0457 -147.3133 ENERGY: 7230 1348.9534 1855.5323 664.2302 23.6547 -8607.8047 73.7633 24.4077 0.0000 4105.6278 -511.6354 312.3983 1198.2792 -746.4350 47025.4980 -998.9158 -791.9946 ENERGY: 7240 1335.4611 1850.7407 667.1288 20.8853 -8707.5464 172.5622 24.4967 0.0000 4080.7960 -555.4756 310.5088 3416.6159 1768.1495 46679.4088 681.5598 862.6140 ENERGY: 7250 1376.5344 1817.9044 656.5170 23.8165 -8703.5513 190.0466 24.6795 0.0000 4047.4892 -566.5636 307.9745 2393.1193 1122.1048 46709.4701 1212.1709 1412.3895 ENERGY: 7260 1362.5698 1772.2028 664.9056 27.5707 -8654.1898 115.1239 24.8342 0.0000 4102.3190 -584.6637 312.1465 1245.2637 -83.9136 47018.4110 496.8689 515.8169 ENERGY: 7270 1345.6211 1813.6328 656.6737 26.7965 -8553.6005 54.4922 25.0310 0.0000 4039.8324 -591.5207 307.3919 1093.1115 -373.3671 47319.5226 -510.4731 -392.4310 ENERGY: 7280 1334.4724 1821.8485 662.1393 27.9070 -8518.9484 3.1435 25.1226 0.0000 4040.7561 -603.5590 307.4622 1421.2686 -231.0163 47612.4973 -662.1847 -542.9868 ENERGY: 7290 1348.5114 1776.4328 659.4727 20.2420 -8499.4070 20.4811 25.4043 0.0000 4011.8008 -637.0618 305.2589 940.5828 -590.4498 47745.3116 -657.7010 -534.5415 WRITING COORDINATES TO DCD FILE AT STEP 7300 TIMING: 7300 CPU: 818.831, 0.085516/step Wall: 818.831, 0.085516/step, 0.064137 hours remaining, 11104 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 7300 1350.5098 1838.1214 658.8449 17.8467 -8533.2470 19.3718 25.7957 0.0000 3961.8917 -660.8651 301.4613 1794.8201 92.4585 47769.1818 -348.0230 -213.5090 ENERGY: 7310 1376.5346 1828.7023 658.6613 27.4829 -8569.8100 29.8239 26.5808 0.0000 3968.1865 -653.8378 301.9403 215.2870 -1392.2627 47784.6785 -870.0661 -755.3135 ENERGY: 7320 1380.5603 1782.5446 659.7660 23.5573 -8590.3052 94.9190 27.1471 0.0000 4009.7782 -612.0326 305.1050 2585.4084 1058.5972 47571.0686 -461.0701 -260.6612 ENERGY: 7330 1346.6012 1806.2951 663.1510 25.4919 -8604.6362 73.0469 27.7049 0.0000 4016.9689 -645.3764 305.6522 1723.3002 377.7922 47559.0652 793.4976 872.8770 ENERGY: 7340 1367.5760 1809.2689 669.4122 20.9677 -8576.3165 34.1701 28.3983 0.0000 4012.6549 -633.8685 305.3239 398.8002 -823.3420 47690.4749 -556.5501 -414.9618 ENERGY: 7350 1371.0132 1788.1690 658.7514 24.1367 -8534.2807 22.3240 28.9501 0.0000 4001.4426 -639.4938 304.4708 -138.1830 -1262.8629 47692.6564 -1030.3410 -988.1323 ENERGY: 7360 1356.1366 1807.5574 653.8201 28.3472 -8654.2997 93.1742 28.3698 0.0000 4079.8828 -607.0116 310.4393 1389.5573 83.8878 47443.0064 -717.2942 -651.6694 ENERGY: 7370 1333.9582 1818.5847 659.5825 25.3970 -8682.0821 152.3717 27.8669 0.0000 4075.4130 -588.9080 310.0992 2941.3592 1036.9132 47220.7993 591.3746 671.5090 ENERGY: 7380 1333.9757 1887.3969 678.1389 25.2953 -8722.7686 179.6506 28.0701 0.0000 4017.5271 -572.7141 305.6947 2901.8291 681.9429 47096.6769 786.4394 983.0317 ENERGY: 7390 1363.4849 1855.6815 677.5443 24.4861 -8692.4330 126.7824 27.8734 0.0000 4073.4234 -543.1569 309.9478 2469.1971 307.0346 47182.7114 126.9632 343.3118 WRITING COORDINATES TO DCD FILE AT STEP 7400 TIMING: 7400 CPU: 827.383, 0.0855169/step Wall: 827.383, 0.0855169/step, 0.0617622 hours remaining, 11104 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 7400 1364.7752 1809.8814 675.5953 26.8919 -8568.9277 70.7367 28.3630 0.0000 4055.7957 -536.8885 308.6065 1313.0979 -449.3448 47357.4132 -219.7057 -54.8261 ENERGY: 7410 1334.8563 1840.5387 678.6963 21.2774 -8593.8699 32.2995 29.1454 0.0000 4106.8662 -550.1900 312.4925 1300.4099 -256.7614 47352.9701 -647.0853 -486.3845 ENERGY: 7420 1328.4635 1899.4473 690.5103 28.5719 -8609.0787 55.1399 29.5687 0.0000 4032.9823 -544.3949 306.8706 1005.3055 -249.7083 47244.3374 -313.3727 -149.3677 ENERGY: 7430 1349.8605 1797.5783 691.9040 26.3300 -8577.8579 64.5615 29.7281 0.0000 4095.2582 -522.6373 311.6092 1404.7056 659.5973 47150.8325 -36.3158 85.2739 ENERGY: 7440 1396.0706 1790.8028 690.7308 25.1123 -8607.7681 37.9101 30.1210 0.0000 4101.8379 -535.1827 312.1099 342.5306 -209.7196 47061.8956 274.4128 300.3654 ENERGY: 7450 1358.5922 1844.6186 683.1940 24.3354 -8647.1270 47.6783 30.3576 0.0000 4115.5499 -542.8010 313.1532 1005.4374 42.3224 46977.7898 -436.5006 -419.4901 ENERGY: 7460 1326.2915 1850.7680 684.3459 19.5940 -8677.6761 50.3984 30.4086 0.0000 4126.9278 -588.9417 314.0190 2010.9500 437.8857 46935.8013 441.1513 558.3964 ENERGY: 7470 1374.4124 1826.8572 681.8483 28.4935 -8650.1068 9.0004 30.9216 0.0000 4102.5461 -596.0272 312.1638 1181.8168 -548.8345 46995.2019 -470.0192 -305.6514 ENERGY: 7480 1390.8582 1795.5326 671.2471 23.0082 -8594.3210 28.0376 30.9989 0.0000 4087.5613 -567.0772 311.0236 1966.0073 161.7592 47017.2403 -362.1259 -181.1525 ENERGY: 7490 1381.9259 1876.7381 668.3549 29.2769 -8627.8348 18.2203 30.8139 0.0000 4069.7333 -552.7715 309.6670 1535.1457 -337.2270 47065.3631 -265.0688 -90.2006 WRITING COORDINATES TO DCD FILE AT STEP 7500 TIMING: 7500 CPU: 836.078, 0.0869551/step Wall: 836.078, 0.0869551/step, 0.0603855 hours remaining, 11104 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 7500 1375.7294 1857.4925 682.7667 22.2479 -8630.8198 -3.3670 30.9513 0.0000 4093.8012 -571.1979 311.4984 1103.8307 -462.9864 47130.6107 -858.6922 -660.8784 ENERGY: 7510 1394.0138 1818.8946 686.8087 27.9994 -8629.8742 13.7252 30.6756 0.0000 4099.2941 -558.4629 311.9163 1435.6803 352.2507 47106.1709 -97.0090 60.2973 ENERGY: 7520 1395.8683 1818.4492 684.3701 27.9216 -8639.4256 39.1748 30.8594 0.0000 4100.5338 -542.2484 312.0107 121.1759 -855.3015 47054.5405 -249.7117 -214.2536 ENERGY: 7530 1388.4604 1846.0905 670.7836 24.5174 -8705.8440 57.8415 31.1535 0.0000 4136.9712 -550.0262 314.7832 1642.7877 408.7698 46887.4093 -620.8358 -531.2570 ENERGY: 7540 1368.3693 1826.5037 696.9242 30.8591 -8688.9001 133.7059 31.3827 0.0000 4037.2403 -563.9149 307.1946 3155.5389 1429.3688 46727.8031 1488.3681 1609.6154 ENERGY: 7550 1374.8554 1776.4280 694.9097 27.4370 -8663.5192 114.7478 31.8583 0.0000 4101.0646 -542.2184 312.0510 2095.2993 143.1922 46855.8038 310.9332 465.8668 ENERGY: 7560 1401.4911 1799.7924 698.3460 27.2195 -8661.7556 52.8356 32.9457 0.0000 4111.7851 -537.3402 312.8668 696.6640 -1305.7124 47124.6755 -1071.2709 -903.8339 ENERGY: 7570 1375.2075 1819.7237 676.5742 26.0666 -8654.7022 77.6524 33.4661 0.0000 4106.6606 -539.3510 312.4768 2233.5604 435.8052 47160.6433 -688.3718 -464.6136 ENERGY: 7580 1380.7414 1794.9895 679.9035 25.8512 -8638.4563 80.5513 33.5902 0.0000 4099.8395 -542.9898 311.9578 849.0849 -627.5801 47224.2338 81.9435 216.7882 ENERGY: 7590 1364.5636 1820.1139 664.6512 25.7320 -8612.0279 46.0977 33.7217 0.0000 4088.1790 -568.9688 311.0706 1046.3784 -268.9262 47229.4555 -774.4234 -626.4800 WRITING COORDINATES TO DCD FILE AT STEP 7600 TIMING: 7600 CPU: 844.742, 0.0866378/step Wall: 844.742, 0.0866378/step, 0.0577585 hours remaining, 11104 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 7600 1340.2903 1855.7375 675.3773 28.4952 -8620.1578 27.3207 33.3711 0.0000 4112.5810 -546.9848 312.9273 1352.4323 -36.4698 47253.9164 -76.6653 7.7906 ENERGY: 7610 1380.8567 1874.4268 670.6715 25.3420 -8642.0195 19.5329 33.2371 0.0000 4104.8631 -533.0893 312.3401 398.7797 -864.2397 47276.4476 -750.8655 -643.7696 ENERGY: 7620 1358.0214 1846.2177 670.9736 26.1648 -8644.2322 71.3782 33.5678 0.0000 4085.6099 -552.2988 310.8751 2119.4869 765.4679 47136.5482 -51.9256 52.0357 ENERGY: 7630 1347.1457 1787.6140 666.6282 24.6356 -8610.4145 73.9407 34.8296 0.0000 4074.3858 -601.2350 310.0210 623.2624 -862.4857 47143.2937 -40.5060 39.4090 ENERGY: 7640 1315.1478 1766.9432 689.4589 21.7362 -8716.7315 160.3030 34.4198 0.0000 4148.7772 -579.9453 315.6815 2984.2835 1152.3337 46972.5893 -503.3891 -365.9624 ENERGY: 7650 1335.6193 1809.1978 683.1482 28.9427 -8732.2385 122.9634 34.9076 0.0000 4141.4391 -576.0203 315.1232 3241.7541 1384.1659 46962.3023 1425.5927 1612.4979 ENERGY: 7660 1363.5357 1803.6748 681.4150 25.8940 -8605.1370 50.5650 35.6831 0.0000 4068.9025 -575.4670 309.6038 615.1912 -1165.1450 47262.2529 -518.9831 -325.6324 ENERGY: 7670 1338.5588 1806.6524 669.8165 24.3902 -8531.0592 63.5553 35.6864 0.0000 4005.9992 -586.4005 304.8175 2433.0625 799.2477 47293.7003 -360.7375 -254.8983 ENERGY: 7680 1334.6260 1825.7389 682.3237 26.9629 -8563.4741 27.6755 35.8339 0.0000 4032.9411 -597.3722 306.8675 1497.1022 175.6296 47402.8267 358.5695 559.6924 ENERGY: 7690 1343.9385 1838.6022 667.5734 22.4146 -8565.6852 -2.7663 36.2193 0.0000 4047.3755 -612.3280 307.9658 -179.2646 -1194.3099 47474.3718 -781.2473 -654.1682 WRITING COORDINATES TO DCD FILE AT STEP 7700 TIMING: 7700 CPU: 853.369, 0.0862737/step Wall: 853.369, 0.0862737/step, 0.0551193 hours remaining, 11104 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 7700 1355.9589 1811.1949 664.3296 24.2935 -8566.3336 27.4943 35.8159 0.0000 4042.7353 -604.5112 307.6128 921.8707 256.3744 47321.7794 -759.2467 -698.0748 ENERGY: 7710 1375.9201 1833.2454 658.6965 20.5132 -8597.9631 50.5279 35.5197 0.0000 4027.5435 -595.9968 306.4568 1846.2094 985.7738 47221.7537 858.5895 922.7920 ENERGY: 7720 1352.3637 1803.7158 669.5048 24.7942 -8640.9508 71.0057 36.0181 0.0000 4085.1695 -598.3790 310.8416 502.7403 -796.6396 47237.7625 -231.1176 -158.0146 ENERGY: 7730 1321.7154 1798.3082 679.2215 28.8301 -8632.6810 82.5037 35.4205 0.0000 4065.4612 -621.2205 309.3420 2665.1899 980.9087 47173.2940 -140.4431 8.4480 ENERGY: 7740 1324.4516 1814.4321 677.0855 25.0249 -8643.9689 72.8935 35.0444 0.0000 4101.5873 -593.4495 312.0908 1782.6728 -35.6173 47264.5255 633.7193 786.8630 ENERGY: 7750 1367.5463 1810.5843 679.8935 23.3562 -8574.7005 45.5138 35.1826 0.0000 4037.0533 -575.5706 307.1804 889.3867 -840.5864 47335.9631 -1021.3818 -847.0076 ENERGY: 7760 1376.6565 1857.1147 673.1500 20.7923 -8621.0420 70.9918 34.7811 0.0000 4030.6189 -556.9366 306.6908 2626.2405 901.8550 47305.6048 -45.5470 109.5612 ENERGY: 7770 1368.6360 1828.8218 669.8993 26.6717 -8590.6269 75.6034 33.9989 0.0000 4050.0556 -536.9402 308.1698 1886.4211 321.4784 47381.7661 604.4341 720.3421 ENERGY: 7780 1333.0204 1833.5894 665.1749 20.8889 -8597.9408 62.2935 33.3253 0.0000 4118.5042 -531.1443 313.3780 806.0975 -671.2417 47461.6653 -796.9416 -646.3697 ENERGY: 7790 1354.8824 1811.1408 666.6807 32.0110 -8577.0577 52.7043 33.0143 0.0000 4093.3870 -533.2373 311.4669 2528.0205 1181.8843 47392.3699 357.1455 446.6816 WRITING COORDINATES TO DCD FILE AT STEP 7800 TIMING: 7800 CPU: 862.027, 0.0865802/step Wall: 862.027, 0.0865802/step, 0.0529101 hours remaining, 11104 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 7800 1349.6774 1863.4250 664.9524 28.0771 -8578.8704 13.0756 33.3788 0.0000 4065.8120 -560.4722 309.3687 847.5749 -440.7801 47521.6643 340.3375 479.3107 ENERGY: 7810 1364.5667 1835.1774 678.5881 23.8760 -8530.0619 16.5002 33.2195 0.0000 4038.1961 -539.9379 307.2674 528.9097 -842.7616 47589.6726 -883.6181 -780.3381 ENERGY: 7820 1359.4539 1844.8188 674.4633 26.0631 -8498.3030 28.0508 32.5111 0.0000 4007.5451 -525.3969 304.9351 1701.8332 205.8892 47487.2801 -483.6836 -394.7223 ENERGY: 7830 1327.8991 1823.0497 686.8104 22.7924 -8525.9642 11.3489 32.6660 0.0000 4073.4932 -547.9045 309.9531 1483.9587 -316.4738 47443.6222 15.0094 133.8716 ENERGY: 7840 1333.3648 1802.6992 676.2187 27.5273 -8564.1264 33.7943 32.8239 0.0000 4114.9103 -542.7879 313.1046 2137.4499 187.5504 47352.2560 -529.9179 -383.7187 ENERGY: 7850 1389.2560 1752.6987 673.4046 25.5530 -8538.3712 57.2877 32.7803 0.0000 4081.2982 -526.0925 310.5470 1618.0954 -352.5883 47324.6741 -321.1812 -134.1913 ENERGY: 7860 1359.5303 1816.5455 665.1775 30.1607 -8556.9085 56.8976 32.6605 0.0000 4076.2855 -519.6509 310.1656 2656.2570 611.3184 47207.0213 -82.6882 88.2130 ENERGY: 7870 1322.8842 1798.7671 669.1557 31.6627 -8601.4118 46.0081 33.4951 0.0000 4144.2487 -555.1903 315.3369 2218.0564 211.1764 47184.0901 163.4441 349.5355 ENERGY: 7880 1335.3278 1831.4469 682.8905 25.1908 -8645.5457 72.9742 33.7102 0.0000 4104.8926 -559.1127 312.3423 2135.0909 437.9330 47154.9782 26.1072 235.2845 ENERGY: 7890 1341.9885 1821.6527 691.8586 28.1323 -8569.3643 49.9872 33.7049 0.0000 4033.6848 -568.3552 306.9241 320.8235 -830.6996 47171.0189 -489.4920 -358.1345 TIMING: 7900 CPU: 870.644, 0.0861648/step Wall: 870.644, 0.0861648/step, 0.0502628 hours remaining, 11104 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 7900 1335.7529 1839.1809 680.9788 25.1855 -8643.5530 78.9110 33.7627 0.0000 4089.4322 -560.3490 311.1659 1730.4427 834.2228 47108.9271 -43.8687 17.1130 WRITING COORDINATES TO DCD FILE AT STEP 7900 ENERGY: 7910 1319.7973 1785.9292 690.7581 31.3911 -8649.7761 73.8188 34.2162 0.0000 4140.1042 -573.7612 315.0216 634.7851 -393.7904 47152.5939 420.8211 412.4781 ENERGY: 7920 1366.3538 1812.5064 678.3204 22.1212 -8625.8066 78.2548 34.0526 0.0000 4056.8964 -577.3009 308.6903 1341.3922 -245.1853 47060.9998 -719.5454 -665.5924 ENERGY: 7930 1343.3118 1796.5859 686.5806 26.8300 -8630.0157 101.7635 33.6368 0.0000 4066.8530 -574.4542 309.4479 3031.9645 820.4883 46918.7383 313.2942 437.0578 ENERGY: 7940 1361.4241 1802.8458 689.6948 21.8509 -8643.9606 77.1911 33.7063 0.0000 4112.8609 -544.3866 312.9486 3460.9893 771.2559 46928.9082 861.3017 1083.1770 ENERGY: 7950 1373.7059 1835.9165 685.3251 33.3367 -8603.1837 40.8086 33.8876 0.0000 4035.9850 -564.2183 307.0991 1892.0528 -792.5908 47053.9204 -521.1495 -249.6761 ENERGY: 7960 1371.2944 1818.0822 680.8030 23.7651 -8611.0499 42.4891 33.9675 0.0000 4089.1470 -551.5016 311.1442 2473.1880 332.8822 47049.2974 -762.9070 -479.9354 ENERGY: 7970 1359.1826 1865.1169 677.3056 24.1416 -8619.6071 39.2019 34.1266 0.0000 4096.7233 -523.8086 311.7207 1367.0363 237.1709 47078.2328 33.1401 230.5955 ENERGY: 7980 1353.5039 1827.4713 684.5328 23.6209 -8601.2998 50.1620 33.9492 0.0000 4102.2044 -525.8552 312.1378 714.1484 140.2301 47099.1757 187.9995 238.1676 ENERGY: 7990 1353.5406 1852.8318 671.4164 24.0111 -8609.4038 44.6173 33.2953 0.0000 4089.0886 -540.6026 311.1398 -81.5054 -491.5062 47085.6924 -305.6605 -283.1071 TIMING: 8000 CPU: 879.285, 0.086408/step Wall: 879.285, 0.086408/step, 0.0480044 hours remaining, 11104 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 8000 1377.3768 1808.8599 679.6461 29.0926 -8609.0367 61.0109 33.0120 0.0000 4102.7217 -517.3168 312.1771 1616.2278 600.7048 46984.5360 77.0608 79.0616 WRITING COORDINATES TO DCD FILE AT STEP 8000 ENERGY: 8010 1378.4549 1786.8070 681.2584 28.5039 -8611.3529 70.2337 33.0669 0.0000 4101.3934 -531.6347 312.0761 1760.9278 117.3294 46959.1647 272.3335 369.4495 ENERGY: 8020 1342.0560 1839.8035 694.5016 22.2331 -8627.0486 60.8004 32.6471 0.0000 4106.5231 -528.4839 312.4664 2771.8639 397.1394 46901.4858 -255.0804 -85.3267 ENERGY: 8030 1342.0655 1857.7651 704.0277 21.6037 -8624.3281 78.3828 33.1889 0.0000 4063.5451 -523.7494 309.1962 2960.7679 465.6596 46849.3447 200.7830 431.2935 ENERGY: 8040 1334.7449 1771.6821 708.8224 24.1286 -8608.9456 37.2785 33.9546 0.0000 4167.0812 -531.2534 317.0743 2237.0014 105.7785 46809.5522 -119.0142 149.0512 ENERGY: 8050 1342.7991 1784.5176 700.5446 24.7984 -8610.4635 43.6293 33.8132 0.0000 4093.5102 -586.8513 311.4762 1429.6391 -134.8395 46751.5731 -180.2451 -35.2790 ENERGY: 8060 1330.0282 1816.8218 670.1795 23.6444 -8628.9298 81.9668 32.5952 0.0000 4101.5935 -572.1004 312.0913 1142.4705 -55.8501 46613.0584 -533.6137 -391.0519 ENERGY: 8070 1330.0849 1824.7947 688.6253 25.0069 -8662.0377 89.6961 31.7709 0.0000 4130.9483 -541.1106 314.3249 2154.7144 989.5318 46555.8681 362.7579 403.1254 ENERGY: 8080 1334.6131 1836.3880 688.3540 27.5045 -8603.7172 17.8938 31.6326 0.0000 4099.5721 -567.7590 311.9375 866.4171 -327.5841 46713.9460 409.5440 471.6672 ENERGY: 8090 1334.8682 1862.6878 695.2507 25.3768 -8550.9747 -25.0051 31.2012 0.0000 4042.5020 -584.0930 307.5950 1631.1464 54.8891 46789.2401 -385.1832 -314.2880 WRITING COORDINATES TO DCD FILE AT STEP 8100 TIMING: 8100 CPU: 887.935, 0.0865031/step Wall: 887.935, 0.0865031/step, 0.0456544 hours remaining, 11104 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 8100 1340.8188 1793.1775 684.6061 25.4832 -8527.6875 -25.1994 31.3294 0.0000 4096.6982 -580.7738 311.7188 1763.3240 -258.7317 46838.4188 61.5229 117.0815 ENERGY: 8110 1329.4715 1904.0865 676.3066 18.3387 -8559.8638 -57.4783 32.3698 0.0000 4094.6975 -562.0714 311.5666 1318.5995 -1161.6321 46866.6980 -1051.9534 -893.8565 ENERGY: 8120 1302.9793 1835.2988 672.7635 21.4422 -8629.5091 47.4120 32.3012 0.0000 4147.6375 -569.6746 315.5948 3737.5909 1096.1797 46601.9959 -184.8633 37.7518 ENERGY: 8130 1341.6013 1830.4452 673.5894 23.9422 -8655.5219 104.4422 32.3405 0.0000 4056.8779 -592.2833 308.6889 2533.9623 262.1209 46458.5762 483.6213 727.1165 ENERGY: 8140 1350.1968 1853.4009 657.2741 27.8831 -8754.7759 149.5550 32.5562 0.0000 4088.8211 -595.0887 311.1194 2603.6514 638.5535 46329.8800 393.6796 529.3629 ENERGY: 8150 1367.3332 1828.0699 667.4848 27.0813 -8737.5369 128.2137 33.1472 0.0000 4095.4890 -590.7177 311.6268 2494.6520 825.2364 46373.9571 625.5341 754.4555 ENERGY: 8160 1350.3104 1846.4173 682.6845 23.3340 -8677.1764 65.0914 33.3999 0.0000 4080.2448 -595.6941 310.4669 974.5322 -641.1094 46549.6604 -152.4153 -55.4268 ENERGY: 8170 1340.3357 1849.2689 684.3289 19.1455 -8670.2294 59.4232 33.7281 0.0000 4085.1209 -598.8783 310.8379 1470.5994 -91.7292 46593.9421 -524.8467 -420.0868 ENERGY: 8180 1358.1426 1826.5095 681.3442 23.4728 -8657.3240 38.4477 34.0096 0.0000 4118.2997 -577.0978 313.3625 2062.1689 495.4753 46591.6567 134.2113 228.5459 ENERGY: 8190 1354.0971 1846.6880 683.8287 22.4440 -8635.4143 43.8161 34.1893 0.0000 4060.3167 -590.0345 308.9505 1196.2174 -359.6544 46661.6291 14.7237 75.4691 Load balancing step 5 starting at 913.440815 in 0 Info: Load balance cycle 5 using RefineOnly Info: numComputes: 401 Info: Balancing from 0 = 1.02 to 8=1.1 dCurOverload=1.09648 max=7.98027 avg=7.27811 Info: Refinement at overLoad=1.02 Info: min = 6.7816 processor 6 Info: max = 7.40217 processor 7 Info: total = 58.2249 average = 7.27811 WRITING COORDINATES TO DCD FILE AT STEP 8200 TIMING: 8200 CPU: 896.621, 0.0868572/step Wall: 896.621, 0.0868572/step, 0.0434286 hours remaining, 11104 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 8200 1320.3462 1826.5439 653.6183 21.0910 -8644.9779 27.9367 33.8543 0.0000 4150.6253 -610.9623 315.8221 1843.1232 85.6126 46723.0464 -505.7319 -402.7324 ENERGY: 8210 1294.8248 1839.2682 664.0240 25.1043 -8598.1196 35.9646 33.1442 0.0000 4119.7189 -586.0706 313.4705 2430.6861 433.1718 46733.1622 183.6531 351.5950 ENERGY: 8220 1309.7527 1838.3298 659.8318 24.3065 -8606.8350 52.8787 33.1801 0.0000 4062.0717 -626.4837 309.0841 1817.1692 -168.6259 46692.7944 -330.6222 -132.1298 ENERGY: 8230 1314.5032 1846.9823 670.7752 24.3115 -8621.1078 64.6091 32.9769 0.0000 4040.3334 -626.6162 307.4300 1779.1332 151.2721 46651.7076 -259.5014 -89.3038 ENERGY: 8240 1299.5015 1848.2260 672.9228 25.1166 -8595.9655 54.4089 33.1290 0.0000 4046.2236 -616.4370 307.8782 1755.0544 428.7149 46593.3940 154.1296 308.4431 ENERGY: 8250 1303.4637 1825.2163 659.3072 26.7884 -8609.0552 17.6592 33.1367 0.0000 4132.1750 -611.3087 314.4182 212.9595 -863.7759 46552.8063 -538.4033 -434.8178 ENERGY: 8260 1272.0597 1860.9740 670.2846 28.8119 -8635.4751 66.9319 32.5453 0.0000 4090.5414 -613.3263 311.2503 2080.3869 1051.1261 46342.8700 66.4005 156.9000 ENERGY: 8270 1324.0729 1844.4508 682.5240 22.0646 -8662.8477 15.1655 32.7472 0.0000 4159.3276 -582.4952 316.4843 1546.4015 441.4487 46361.6575 749.1266 802.0438 ENERGY: 8280 1338.7337 1827.9864 691.9709 29.9963 -8585.7006 -40.4006 32.8099 0.0000 4127.3646 -577.2393 314.0522 160.1438 -1130.5017 46489.7659 -706.9675 -621.1378 ENERGY: 8290 1334.4958 1840.4114 675.0895 23.7315 -8549.8709 -57.5379 32.7509 0.0000 4096.4101 -604.5196 311.6969 496.0950 -1144.9058 46452.8493 -1496.3482 -1376.8788 TIMING: 8300 CPU: 905.117, 0.0849591/step Wall: 905.117, 0.0849591/step, 0.0401196 hours remaining, 11104 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 8300 1321.2124 1806.5067 685.0738 32.5382 -8647.0808 11.1393 31.6371 0.0000 4157.5906 -601.3826 316.3521 3355.7440 1323.6920 46124.9935 296.2804 471.1917 WRITING COORDINATES TO DCD FILE AT STEP 8300 ENERGY: 8310 1293.2421 1806.0890 686.4169 28.3166 -8695.5377 94.4289 31.4942 0.0000 4164.1194 -591.4308 316.8489 3355.1275 1408.3158 46018.9744 968.4018 1211.9998 ENERGY: 8320 1321.8314 1821.5383 676.5831 23.7609 -8661.2108 93.6184 31.9910 0.0000 4112.6917 -579.1960 312.9358 2056.4544 514.7488 46166.3575 781.1591 948.9421 ENERGY: 8330 1358.5948 1834.9607 664.1312 28.1747 -8614.5888 33.4178 32.5248 0.0000 4115.3980 -547.3869 313.1417 954.1599 -113.0149 46327.7753 -143.9289 -13.5970 ENERGY: 8340 1349.7299 1808.7952 664.5545 31.9670 -8618.0294 -8.4300 33.2032 0.0000 4190.6910 -547.5186 318.8707 956.0790 -277.0458 46510.9631 -338.9463 -271.6195 ENERGY: 8350 1304.0119 1906.1899 667.6343 28.2104 -8589.7701 12.0294 33.6660 0.0000 4090.0190 -548.0093 311.2106 876.7353 -363.2837 46556.4724 -304.8843 -198.0046 ENERGY: 8360 1306.3802 1786.1818 672.3643 24.5324 -8657.8865 66.1602 33.8088 0.0000 4207.9641 -560.4948 320.1851 1869.7713 431.5445 46476.2040 -196.5496 -58.2492 ENERGY: 8370 1382.4042 1884.3652 679.0576 27.4081 -8683.7921 47.0460 33.6222 0.0000 4081.2370 -548.6518 310.5424 280.4808 -1158.5468 46451.2690 -489.4248 -351.2702 ENERGY: 8380 1397.9843 1829.8801 662.9351 24.6453 -8709.5200 96.1603 34.0251 0.0000 4104.3133 -559.5764 312.2982 2877.8398 1166.9477 46174.1614 -564.8822 -417.2551 ENERGY: 8390 1343.6575 1803.8312 678.5327 26.7754 -8761.1755 142.2742 34.2025 0.0000 4142.4292 -589.4729 315.1985 2987.8686 1264.5936 46034.0480 1382.0369 1528.8537 TIMING: 8400 CPU: 913.613, 0.0849669/step Wall: 913.613, 0.0849669/step, 0.0377631 hours remaining, 11104 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 8400 1321.5176 1795.9138 683.8766 24.6231 -8734.8422 115.7686 34.1124 0.0000 4175.3606 -583.6695 317.7042 1742.6052 -107.2618 46083.5956 -0.9172 194.8837 WRITING COORDINATES TO DCD FILE AT STEP 8400 ENERGY: 8410 1334.3388 1837.7618 685.4712 22.8942 -8723.4458 97.1696 34.0778 0.0000 4111.9072 -599.8252 312.8761 2433.8342 1004.6131 46083.9342 344.7989 501.9737 ENERGY: 8420 1397.3771 1786.0197 679.3056 27.8184 -8594.9495 7.0381 34.8115 0.0000 4052.3318 -610.2472 308.3430 507.9028 -645.8227 46306.0312 -185.8593 -46.2564 ENERGY: 8430 1408.2176 1883.6343 678.2036 26.5125 -8667.0917 4.7506 34.8279 0.0000 4024.8593 -606.0859 306.2526 22.4508 -1139.3482 46342.0252 -1060.2265 -1003.2877 ENERGY: 8440 1308.4444 1831.8179 680.5680 24.7998 -8683.3776 51.7465 34.0911 0.0000 4154.2245 -597.6853 316.0960 2743.2909 1243.6864 46102.5120 -42.4300 60.2533 ENERGY: 8450 1348.2186 1835.9671 685.1221 19.2368 -8735.1952 61.7177 34.6086 0.0000 4150.0255 -600.2987 315.7765 2474.8432 790.8695 46046.5692 937.6089 1035.5681 ENERGY: 8460 1401.9863 1814.3200 689.4084 22.3323 -8730.2239 67.4091 34.2351 0.0000 4092.1006 -608.4321 311.3690 1670.2655 -237.0845 46015.4358 80.6263 196.6291 ENERGY: 8470 1403.5082 1794.4587 683.3083 24.8641 -8716.8132 88.2503 34.1631 0.0000 4048.2827 -639.9778 308.0349 2681.4242 569.2206 45958.7489 -390.6816 -229.0348 ENERGY: 8480 1369.8350 1783.3418 675.6331 24.7516 -8722.9751 87.1333 34.0742 0.0000 4090.3231 -657.8832 311.2337 3119.6919 913.2815 45926.4453 1064.0864 1248.3850 ENERGY: 8490 1343.0887 1838.5354 687.8544 26.0461 -8641.3201 6.8956 34.6147 0.0000 4067.0022 -637.2831 309.4592 1412.2923 -581.4619 46049.0320 -350.4276 -157.1579 TIMING: 8500 CPU: 922.268, 0.0865442/step Wall: 922.268, 0.0865442/step, 0.0360601 hours remaining, 11104 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 8500 1349.0695 1827.5189 679.8342 27.3238 -8678.7049 -12.2540 35.0374 0.0000 4129.5211 -642.6541 314.2163 1858.3301 378.7036 46055.5899 -418.5832 -236.1415 WRITING COORDINATES TO DCD FILE AT STEP 8500 ENERGY: 8510 1372.3670 1801.7098 682.1498 28.5095 -8697.7276 27.4301 34.9964 0.0000 4082.9808 -667.5841 310.6750 1286.3263 396.0431 46013.6811 433.5140 566.0248 ENERGY: 8520 1389.5522 1850.3705 677.8901 25.2749 -8656.7224 -4.9085 34.5809 0.0000 4008.2059 -675.7564 304.9854 -6.2897 -770.7593 46146.0068 -600.2180 -571.5514 ENERGY: 8530 1366.8485 1840.9918 677.0345 21.9361 -8666.6788 -29.2407 34.1215 0.0000 4064.1379 -690.8492 309.2413 1935.1101 1083.8363 46176.3936 294.3981 336.6652 ENERGY: 8540 1318.5127 1809.3564 674.6497 27.0718 -8606.1488 -50.6389 34.7315 0.0000 4087.8213 -704.6443 311.0434 347.3826 -1074.5418 46281.1457 -134.1317 -88.5415 ENERGY: 8550 1293.3191 1788.1980 663.4174 24.2128 -8656.3358 1.3138 34.9360 0.0000 4126.9070 -724.0315 314.0174 2116.4274 -15.3719 46128.5499 -882.6270 -813.0758 ENERGY: 8560 1336.4182 1841.5248 650.2594 28.1080 -8694.1996 49.9504 35.3557 0.0000 4042.4786 -710.1046 307.5932 4292.9063 1591.6645 45922.0599 1066.3582 1278.2867 ENERGY: 8570 1349.1301 1804.8815 660.5090 21.1835 -8666.1345 29.4197 36.2803 0.0000 4054.1891 -710.5412 308.4843 2517.9514 -303.1527 46069.4693 346.9272 603.0871 ENERGY: 8580 1320.7237 1810.0527 667.6188 23.6923 -8628.5845 2.4043 36.0137 0.0000 4035.4468 -732.6320 307.0582 1933.7295 -355.9356 46152.6756 -1410.4372 -1157.1844 ENERGY: 8590 1297.1831 1827.0371 669.5120 25.2713 -8651.2686 -21.7871 35.3949 0.0000 4066.4375 -752.2198 309.4163 2037.8250 443.3444 46140.4098 292.3559 516.5355 TIMING: 8600 CPU: 930.964, 0.086965/step Wall: 930.964, 0.086965/step, 0.0338197 hours remaining, 11104 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 8600 1349.2039 1827.3647 669.0526 24.4718 -8629.6579 -75.1322 35.2533 0.0000 4044.4166 -755.0273 307.7407 -580.4632 -1196.3182 46158.7370 -877.5751 -751.7127 WRITING COORDINATES TO DCD FILE AT STEP 8600 ENERGY: 8610 1387.4306 1770.9859 651.4421 25.2479 -8632.3543 -51.2054 34.8203 0.0000 4041.9971 -771.6358 307.5566 -17.5165 -67.0974 46059.8869 -410.6617 -423.4712 ENERGY: 8620 1376.5807 1794.3996 650.3263 21.1220 -8687.8414 -25.6111 33.9635 0.0000 4046.6648 -790.3955 307.9118 425.7188 54.7539 45983.8493 295.1084 221.0738 ENERGY: 8630 1353.8880 1781.2293 652.9556 21.0917 -8766.6641 41.0491 33.8721 0.0000 4114.1620 -768.4164 313.0476 1446.6695 -136.2336 45961.8963 -105.3662 -123.8320 ENERGY: 8640 1350.0016 1843.1745 652.9675 22.0218 -8779.8679 79.2874 34.0975 0.0000 4022.6791 -775.6387 306.0867 3964.2673 1569.0231 45923.5034 719.9931 921.9480 ENERGY: 8650 1393.4864 1781.1217 652.9374 24.2316 -8718.2325 52.2016 34.4323 0.0000 4027.6914 -752.1302 306.4681 2289.1593 -324.3330 46095.5027 273.1361 566.9237 ENERGY: 8660 1425.4870 1789.0704 664.1542 31.8848 -8728.8880 26.9899 35.3140 0.0000 4021.6774 -734.3104 306.0105 1563.8334 -579.4298 46248.4509 -1421.9195 -1179.1962 ENERGY: 8670 1393.1011 1796.0914 666.6071 23.2014 -8721.0973 0.2277 34.9452 0.0000 4072.7313 -734.1920 309.8952 1460.6825 -34.5369 46303.4725 -462.3455 -210.3613 ENERGY: 8680 1349.7132 1879.2191 675.2681 22.5730 -8718.7842 -10.9810 34.6241 0.0000 4018.2384 -750.1293 305.7488 -214.7839 -1062.1787 46405.9774 -689.6797 -543.2379 ENERGY: 8690 1409.1253 1817.8005 667.2595 21.0285 -8734.6710 1.5257 34.8679 0.0000 4040.3053 -742.7583 307.4279 -290.4791 -520.9993 46309.6252 -1001.8580 -954.6177 WRITING COORDINATES TO DCD FILE AT STEP 8700 TIMING: 8700 CPU: 939.641, 0.0867718/step Wall: 939.641, 0.0867718/step, 0.0313342 hours remaining, 11104 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 8700 1427.2518 1837.1314 652.8305 27.7454 -8772.9720 52.9249 35.3931 0.0000 4020.2642 -719.4307 305.9029 898.4182 501.8418 46109.3094 691.6744 670.8422 ENERGY: 8710 1413.6672 1849.5153 644.2663 26.7624 -8815.1714 93.0483 35.8775 0.0000 4020.2286 -731.8058 305.9002 153.3337 -1055.0805 46081.4520 -600.3068 -567.5444 ENERGY: 8720 1359.6895 1836.2429 639.2414 24.9643 -8821.0141 122.2512 35.7741 0.0000 4072.7448 -730.1060 309.8962 3153.9032 1324.8670 45897.7188 -132.6162 59.3084 ENERGY: 8730 1339.8407 1769.0518 653.3680 20.4623 -8791.9448 113.5265 35.2631 0.0000 4138.6011 -721.8312 314.9072 3070.2923 1130.4387 45884.7593 1288.0633 1488.7959 ENERGY: 8740 1384.7186 1756.3984 662.6230 28.4815 -8733.9318 89.8645 34.9469 0.0000 4063.8463 -713.0526 309.2191 1673.6615 -329.5104 46028.7308 -152.2153 29.2693 ENERGY: 8750 1373.6961 1821.8976 669.4470 22.6610 -8769.6262 69.5664 35.1367 0.0000 4062.3824 -714.8389 309.1077 2702.4585 984.0758 46011.0818 88.4773 287.3491 ENERGY: 8760 1382.9393 1821.5448 666.6869 21.0154 -8722.0703 12.8443 35.5250 0.0000 4045.4647 -736.0499 307.8204 991.6881 -365.9682 46243.3771 339.3135 549.5205 ENERGY: 8770 1346.5837 1820.9822 666.0858 30.3072 -8671.4879 -15.7427 35.5999 0.0000 4042.4631 -745.2088 307.5920 -159.1579 -1100.9118 46336.3806 -1119.4407 -1006.3798 ENERGY: 8780 1347.5871 1799.8495 659.2915 26.4749 -8735.8821 15.6789 34.9181 0.0000 4091.4220 -760.6601 311.3173 1369.0323 537.7970 46189.1354 -365.3809 -263.8642 ENERGY: 8790 1388.2378 1866.4385 663.0809 25.2109 -8768.6716 25.0704 34.9123 0.0000 3999.2938 -766.4271 304.3073 947.1263 61.2081 46146.8413 300.7657 371.1407 WRITING COORDINATES TO DCD FILE AT STEP 8800 TIMING: 8800 CPU: 948.336, 0.0869487/step Wall: 948.336, 0.0869487/step, 0.0289829 hours remaining, 11104 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 8800 1373.7690 1827.7267 654.9152 20.8444 -8714.6440 21.1031 35.5508 0.0000 4002.9696 -777.7652 304.5870 1173.6976 248.0898 46126.9320 -77.0583 52.4109 ENERGY: 8810 1341.4205 1841.4831 654.9761 20.2552 -8702.4165 16.1668 36.3631 0.0000 4033.4435 -758.3082 306.9057 693.0441 -290.8104 46145.6527 -131.3650 -10.7345 ENERGY: 8820 1363.8850 1798.3102 676.5580 27.8534 -8691.2959 24.5246 36.5559 0.0000 4023.7301 -739.8786 306.1666 1055.9092 -136.5265 46128.3272 -359.1686 -282.1175 ENERGY: 8830 1381.5083 1798.0459 659.9338 24.0346 -8737.4061 2.5976 36.2140 0.0000 4097.8646 -737.2072 311.8076 1217.7897 -244.2707 46101.3547 -216.0019 -113.8377 ENERGY: 8840 1424.6235 1790.9193 671.7163 18.0315 -8724.5485 55.7952 35.4632 0.0000 4014.5467 -713.4527 305.4679 2368.5090 491.1063 46010.8288 -38.6306 99.7861 ENERGY: 8850 1408.3301 1831.8643 653.3931 24.0667 -8719.9368 73.5116 35.3311 0.0000 3963.3356 -730.1042 301.5712 2257.7846 176.6260 45982.7256 75.6882 260.8661 ENERGY: 8860 1387.4459 1782.7653 654.9707 23.1666 -8717.0684 34.0237 35.4595 0.0000 4037.6376 -761.5991 307.2249 2810.1698 797.4679 45968.5916 163.5833 383.3374 ENERGY: 8870 1386.4378 1830.9142 651.0065 27.3937 -8752.6567 11.2241 35.9536 0.0000 4032.8358 -776.8910 306.8595 1366.5409 -280.0062 46074.9947 22.8589 233.0290 ENERGY: 8880 1389.1007 1772.0658 665.2182 23.2195 -8648.3989 -8.1950 36.1857 0.0000 3975.2998 -795.5041 302.4816 492.6490 -875.1139 46203.3903 -861.7598 -705.2616 ENERGY: 8890 1362.0459 1814.6224 660.0959 19.6935 -8625.2613 -1.2153 35.6742 0.0000 3983.4256 -750.9191 303.0999 500.2827 -382.3131 46237.9302 -720.1701 -566.6254 TIMING: 8900 CPU: 956.986, 0.0865004/step Wall: 956.986, 0.0865004/step, 0.0264307 hours remaining, 11104 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 8900 1372.0164 1813.7575 664.8876 27.6093 -8659.8520 -3.9102 34.7242 0.0000 4014.9020 -735.8652 305.4949 -459.5383 -1078.6590 46327.6841 -930.6074 -822.9131 WRITING COORDINATES TO DCD FILE AT STEP 8900 ENERGY: 8910 1407.5816 1800.4003 665.2588 25.1403 -8713.9662 -17.4222 34.6043 0.0000 4062.8076 -735.5956 309.1401 -322.9153 -633.6225 46265.4189 -963.8145 -908.3558 ENERGY: 8920 1369.5125 1789.0616 669.8981 21.2239 -8769.6968 43.7111 35.1924 0.0000 4077.8083 -763.2890 310.2815 1365.6269 709.3312 46016.1934 423.6187 446.7225 ENERGY: 8930 1347.6009 1796.3906 670.2660 20.2950 -8698.9170 36.1400 35.2125 0.0000 4031.6341 -761.3778 306.7681 1133.4210 -110.5925 45931.8570 96.5236 149.3045 ENERGY: 8940 1381.0671 1812.8810 660.0003 20.8409 -8754.2561 28.1052 35.2067 0.0000 4066.8997 -749.2552 309.4514 1699.9865 -57.7761 45863.7518 -446.6493 -256.6725 ENERGY: 8950 1388.5303 1782.4644 666.9768 23.8633 -8750.6789 43.9825 35.5614 0.0000 4072.2503 -737.0499 309.8586 2391.4379 559.6459 45865.0071 112.0652 340.4846 ENERGY: 8960 1408.3040 1791.1471 664.0307 22.1509 -8719.2950 14.2971 35.6772 0.0000 4048.0193 -735.6687 308.0148 1623.0857 240.1817 45941.2226 -97.1180 192.1359 ENERGY: 8970 1386.0735 1827.8248 665.6929 21.1977 -8682.1381 -4.6994 35.2859 0.0000 4028.5479 -722.2148 306.5332 970.2362 87.9152 46036.6706 59.6956 202.9538 ENERGY: 8980 1368.5833 1779.1131 666.3337 16.7326 -8715.0347 21.8004 35.5900 0.0000 4115.1607 -711.7209 313.1236 -572.8927 -1097.0491 46096.3733 -737.1042 -637.8773 ENERGY: 8990 1385.9722 1849.6643 681.4983 24.5643 -8744.1540 34.8819 34.4894 0.0000 4025.6224 -707.4611 306.3106 144.0057 -239.4405 46024.6856 -866.5576 -808.5888 TIMING: 9000 CPU: 965.683, 0.0869678/step Wall: 965.683, 0.0869678/step, 0.0241577 hours remaining, 11104 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 9000 1403.5748 1874.7618 672.7536 20.7237 -8725.9712 24.9012 33.5374 0.0000 3993.9607 -701.7580 303.9015 860.9606 307.5760 45946.5427 535.2892 566.0720 WRITING COORDINATES TO DCD FILE AT STEP 9000 ENERGY: 9010 1398.7238 1805.1962 690.0579 29.3159 -8707.4737 28.5704 33.4168 0.0000 4020.2418 -701.9508 305.9012 1191.8731 109.0566 45929.3728 -54.3980 11.5984 ENERGY: 9020 1369.8038 1774.5674 678.7909 19.8126 -8688.5326 1.5284 33.3789 0.0000 4072.7194 -737.9312 309.8942 1701.2262 -70.3086 45915.5480 -3.6927 132.6432 ENERGY: 9030 1377.9475 1790.0502 682.1558 22.0216 -8707.6641 -5.0801 33.5425 0.0000 4067.6253 -739.4013 309.5066 1791.2985 -263.7912 45864.5688 -492.0974 -251.4049 ENERGY: 9040 1398.6035 1794.1887 682.4763 24.4831 -8701.1575 25.1310 33.6093 0.0000 4003.3698 -739.2959 304.6174 1904.5254 -31.7592 45761.3544 -303.6511 -49.0593 ENERGY: 9050 1386.3044 1747.7118 692.0186 21.7102 -8700.5406 48.7705 32.6252 0.0000 4017.9000 -753.4999 305.7230 2131.4678 668.1781 45705.4273 101.7819 314.4151 ENERGY: 9060 1375.6438 1824.8191 702.6807 24.6050 -8713.0430 52.1933 32.0818 0.0000 3921.8386 -779.1807 298.4137 1134.4581 132.7000 45744.0131 369.2392 529.9217 ENERGY: 9070 1345.6751 1803.6964 685.1435 16.6657 -8693.6640 16.8130 32.2216 0.0000 4006.9706 -786.4780 304.8914 1336.5452 736.5831 45821.6580 405.8444 455.8761 ENERGY: 9080 1364.5664 1784.8401 687.8866 27.9995 -8622.4630 -47.1986 33.3487 0.0000 4015.5652 -755.4550 305.5454 -333.9108 -884.9077 46030.1072 -209.4092 -172.2810 ENERGY: 9090 1338.9234 1794.5245 669.3471 22.8800 -8632.6372 -26.2990 33.1627 0.0000 4029.3606 -770.7379 306.5951 1353.6364 260.0361 46027.3463 -473.2618 -438.3556 TIMING: 9100 CPU: 974.398, 0.0871524/step Wall: 974.398, 0.0871524/step, 0.0217881 hours remaining, 11104 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 9100 1358.1264 1797.8248 672.3670 33.1847 -8696.7442 7.2338 32.7433 0.0000 4045.6980 -749.5661 307.8382 2082.8731 490.9614 46013.5709 200.4524 367.5996 WRITING COORDINATES TO DCD FILE AT STEP 9100 ENERGY: 9110 1348.6592 1781.6817 671.2108 18.6939 -8678.1052 -8.8922 32.7035 0.0000 4125.0248 -709.0235 313.8742 1677.6071 -83.8760 46048.9739 48.6000 272.4196 ENERGY: 9120 1361.9127 1763.4888 666.5408 23.5966 -8663.1565 8.1737 32.7271 0.0000 4107.5491 -699.1677 312.5444 750.3832 -690.2973 46108.5773 -878.0751 -666.2932 ENERGY: 9130 1365.2162 1791.8580 663.0307 26.4512 -8643.0250 -33.9865 32.3102 0.0000 4097.0221 -701.1231 311.7435 1427.0914 429.7061 46186.1377 17.7790 186.2452 ENERGY: 9140 1361.9242 1822.4347 676.4650 29.4727 -8642.1118 -28.0974 32.4414 0.0000 4033.1880 -714.2833 306.8863 25.9087 -549.4521 46239.4045 -486.5732 -387.4362 ENERGY: 9150 1387.8847 1840.0544 678.3783 27.0765 -8666.3243 -31.6800 33.0561 0.0000 4034.3898 -697.1645 306.9777 445.2185 86.3404 46213.0983 -70.2336 15.0297 ENERGY: 9160 1411.9213 1774.8155 681.9950 18.6972 -8694.0483 8.6200 33.2507 0.0000 4058.2661 -706.4826 308.7945 143.4088 -570.6661 46115.9710 -560.4041 -568.9550 ENERGY: 9170 1384.7753 1783.8421 681.6558 28.2883 -8746.8191 49.2334 32.6398 0.0000 4048.0926 -738.2917 308.0204 1928.8693 660.6250 45988.2855 99.2848 174.0610 ENERGY: 9180 1420.9035 1812.0284 675.0161 24.1686 -8759.4268 27.5109 32.5322 0.0000 3992.9209 -774.3462 303.8224 1753.3390 -83.4551 45955.9381 123.2218 287.7623 ENERGY: 9190 1384.5216 1748.2669 681.9137 27.7381 -8716.5920 50.7824 32.1955 0.0000 4024.3910 -766.7826 306.2169 2592.9682 664.7271 45932.1948 32.3290 270.1321 WRITING COORDINATES TO DCD FILE AT STEP 9200 TIMING: 9200 CPU: 983.11, 0.0871163/step Wall: 983.11, 0.0871163/step, 0.0193592 hours remaining, 11104 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 9200 1405.8565 1751.1171 691.3017 22.2913 -8678.5199 3.1196 32.6760 0.0000 4000.0260 -772.1315 304.3630 1069.7607 -566.1186 46044.1036 -183.0241 49.2081 ENERGY: 9210 1412.9919 1819.2198 695.4295 29.9586 -8756.9079 -7.0240 33.1515 0.0000 4011.9561 -761.2245 305.2708 445.0444 -694.2008 46070.8179 -1033.8701 -805.6740 ENERGY: 9220 1372.0352 1785.0772 697.1380 21.2209 -8759.3638 28.3762 33.1139 0.0000 4082.9688 -739.4335 310.6741 640.4648 -25.7295 45992.9439 -520.7417 -395.4137 ENERGY: 9230 1394.6976 1799.7544 675.4076 29.8154 -8733.5649 42.8853 32.9636 0.0000 4022.2919 -735.7492 306.0572 450.5286 140.8909 45917.4000 -8.8370 49.2411 ENERGY: 9240 1387.6223 1779.3770 677.5017 26.8658 -8736.1265 71.5149 33.6861 0.0000 3998.9461 -760.6127 304.2808 760.3982 303.1348 45849.4983 366.6265 366.8775 ENERGY: 9250 1395.9399 1775.9782 684.2998 25.3539 -8737.6733 32.8640 33.5632 0.0000 4088.7423 -700.9319 311.1134 747.6591 -262.6647 45866.7674 -167.8971 -127.5037 ENERGY: 9260 1386.3729 1762.3542 698.8424 21.9995 -8695.8322 28.4322 32.8302 0.0000 4075.1779 -689.8228 310.0813 2238.7807 475.4349 45890.8699 351.2641 388.3817 ENERGY: 9270 1386.9336 1807.9171 684.4925 24.9745 -8694.4963 -9.0530 32.7266 0.0000 4078.3856 -688.1194 310.3254 2180.6492 -140.9260 45984.3971 -169.4017 77.2236 ENERGY: 9280 1388.7896 1774.8305 699.1360 31.8190 -8640.5400 -68.9454 33.2946 0.0000 4089.7680 -691.8477 311.1915 1161.2891 -1319.4739 46148.5478 -1117.4057 -877.8065 ENERGY: 9290 1363.4878 1780.8706 724.2142 26.8359 -8627.6405 -57.7732 33.3322 0.0000 4023.4023 -733.2707 306.1417 1295.2873 -530.2130 46153.1574 -1306.2938 -1008.0184 TIMING: 9300 CPU: 991.825, 0.0871529/step Wall: 991.825, 0.0871529/step, 0.0169464 hours remaining, 11104 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 9300 1390.7322 1824.2031 702.1529 32.4315 -8686.4092 -8.8357 33.6034 0.0000 3955.9989 -756.1228 301.0130 1432.2797 328.9065 46006.4505 -81.1346 126.9257 WRITING COORDINATES TO DCD FILE AT STEP 9300 ENERGY: 9310 1409.5345 1801.1563 679.8175 26.2389 -8715.2107 36.0534 33.7021 0.0000 3997.4794 -731.2286 304.1692 -330.1894 -601.9062 45956.0201 -235.8339 -149.0903 ENERGY: 9320 1381.3107 1714.8978 688.0567 24.2194 -8779.4873 81.5870 33.5276 0.0000 4110.3593 -745.5286 312.7583 1012.2168 786.6107 45812.0609 -22.4700 -32.0748 ENERGY: 9330 1389.3309 1768.4899 703.0314 21.2913 -8753.4753 98.8945 33.9000 0.0000 4045.8919 -692.6455 307.8529 1611.7109 960.2327 45793.4162 1101.9101 1073.6375 ENERGY: 9340 1410.9672 1828.0248 674.4830 26.7781 -8748.1906 47.5388 34.3485 0.0000 4027.1010 -698.9493 306.4231 397.8922 -1047.5671 45921.1934 -487.5539 -372.1870 ENERGY: 9350 1395.2429 1792.3249 669.5144 26.1985 -8740.2246 55.6550 33.7514 0.0000 4076.9874 -690.5500 310.2190 2974.4925 959.9107 45871.1846 -180.4593 -13.3160 ENERGY: 9360 1372.7731 1792.1373 676.8261 22.7425 -8750.5878 49.3558 33.5961 0.0000 4083.7409 -719.4159 310.7329 2331.3187 50.5241 45960.3479 342.3474 640.1272 ENERGY: 9370 1384.2948 1794.4911 685.6372 25.4325 -8767.8204 36.9660 33.6670 0.0000 4086.0169 -721.3149 310.9061 1639.0087 -330.8943 46058.6589 -643.8576 -379.2359 ENERGY: 9380 1414.8051 1781.1082 670.2812 26.0255 -8722.5006 21.5550 33.6096 0.0000 4127.1357 -647.9802 314.0348 868.7654 -382.8595 46168.9311 -669.0105 -459.1026 ENERGY: 9390 1422.1576 1811.5110 661.9451 23.0319 -8715.3251 3.0352 33.4600 0.0000 4123.3125 -636.8717 313.7439 562.6314 -203.7911 46206.0755 -267.1091 -146.9072 TIMING: 9400 CPU: 1000.58, 0.0875896/step Wall: 1000.58, 0.0875896/step, 0.0145983 hours remaining, 11104 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 9400 1403.4522 1845.6397 668.1203 26.7537 -8726.0270 31.9985 33.4635 0.0000 4072.4430 -644.1560 309.8732 -139.0400 -680.3002 46155.7933 -758.5028 -717.2288 WRITING COORDINATES TO DCD FILE AT STEP 9400 ENERGY: 9410 1375.8895 1794.0791 665.1328 20.3041 -8748.7842 73.9446 32.7945 0.0000 4122.0061 -664.6335 313.6445 1526.5031 954.8553 46025.0038 164.5583 244.1922 ENERGY: 9420 1368.5181 1815.2242 672.1296 21.9325 -8664.6336 51.4291 32.9086 0.0000 4036.1486 -666.3429 307.1116 408.6418 -678.6843 46096.8499 486.7512 512.5259 ENERGY: 9430 1383.8513 1832.7479 665.5419 27.2785 -8699.9111 21.8941 32.8934 0.0000 4023.1639 -712.5401 306.1236 810.8916 -678.5955 46181.6221 -1218.2612 -1069.3642 ENERGY: 9440 1367.5927 1768.7649 662.3370 24.2391 -8677.2576 29.8193 32.5629 0.0000 4081.2365 -710.7053 310.5423 2200.6358 448.8796 46199.8033 72.6581 262.5291 ENERGY: 9450 1379.1482 1789.3422 651.1556 17.7339 -8622.6504 5.9152 32.8290 0.0000 4031.4389 -715.0872 306.7532 532.1980 -1206.0358 46238.8624 -741.7213 -565.1530 ENERGY: 9460 1370.2362 1759.9831 654.7424 20.8444 -8688.0760 33.0288 32.1153 0.0000 4088.4425 -728.6833 311.0906 1997.2092 339.1736 46117.3739 -670.0028 -496.4818 ENERGY: 9470 1379.5777 1769.0078 654.9518 22.2172 -8711.4578 41.3024 31.5174 0.0000 4074.0658 -738.8177 309.9967 2267.0738 830.2720 46047.8764 555.4689 736.2008 ENERGY: 9480 1366.3756 1824.0972 650.4364 25.2413 -8742.0570 72.4818 31.2981 0.0000 4040.4844 -731.6421 307.4415 1891.5483 520.0957 46050.2238 173.4010 346.4640 ENERGY: 9490 1392.9758 1808.3663 654.3257 20.0170 -8677.6820 51.9605 31.0559 0.0000 3972.4061 -746.5747 302.2614 1379.7970 346.8674 46124.2924 280.9390 443.8125 TIMING: 9500 CPU: 1009.36, 0.0877956/step Wall: 1009.36, 0.0877956/step, 0.0121938 hours remaining, 11104 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 9500 1399.4378 1788.1958 647.9801 19.7592 -8693.2318 -5.8236 31.4137 0.0000 4060.2461 -752.0228 308.9452 -213.8055 -960.2764 46203.5331 -797.9575 -621.8005 WRITING COORDINATES TO DCD FILE AT STEP 9500 ENERGY: 9510 1425.7840 1784.0932 649.9981 19.4111 -8730.0810 -16.8132 31.0336 0.0000 4062.9382 -773.6359 309.1500 133.4407 -363.1527 46088.1722 -697.6360 -634.5673 ENERGY: 9520 1396.4810 1784.2630 652.4788 19.4310 -8714.7812 33.4287 31.1563 0.0000 4005.9689 -791.5736 304.8152 735.7503 10.0571 45959.8469 277.8506 338.6037 ENERGY: 9530 1374.7460 1776.0127 651.2526 21.0968 -8768.2314 24.2422 31.1820 0.0000 4140.5440 -749.1550 315.0550 827.6355 -505.7945 45978.1005 -376.9149 -342.6571 ENERGY: 9540 1393.2937 1827.2502 656.0908 17.2693 -8796.2430 70.4474 30.8859 0.0000 4045.2231 -755.7826 307.8021 2292.4045 590.0137 45896.3835 -212.8772 -52.3571 ENERGY: 9550 1395.1276 1806.0914 645.6531 23.4284 -8751.6312 59.0051 31.0959 0.0000 4044.2795 -746.9504 307.7303 2819.5868 1001.2962 45905.3864 833.5848 1026.7807 ENERGY: 9560 1392.2005 1790.3924 662.2609 24.1073 -8773.6449 35.8664 31.5073 0.0000 4054.3658 -782.9443 308.4977 792.4309 -831.0552 45966.1218 -476.7933 -272.4774 ENERGY: 9570 1373.8931 1810.7788 654.5757 20.4636 -8785.5786 46.1832 31.7126 0.0000 4038.6578 -809.3138 307.3025 1517.0662 303.6688 45887.8846 -497.1223 -311.6722 ENERGY: 9580 1386.2646 1806.0225 653.2101 27.7971 -8810.5283 65.5735 31.5231 0.0000 4011.9739 -828.1635 305.2721 304.8336 -383.9684 45831.4462 -101.1549 71.8897 ENERGY: 9590 1375.7266 1792.5929 660.8131 28.6971 -8822.6383 66.7806 32.1428 0.0000 4041.8349 -824.0503 307.5442 -419.1304 -522.4236 45747.8442 -567.6261 -466.6237 TIMING: 9600 CPU: 1018.21, 0.088431/step Wall: 1018.21, 0.088431/step, 0.00982566 hours remaining, 11104 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 9600 1398.9732 1716.0430 671.0300 27.7097 -8839.8168 125.7276 31.9842 0.0000 4040.7084 -827.6407 307.4585 1403.3643 1311.2086 45645.6102 514.1257 520.4734 WRITING COORDINATES TO DCD FILE AT STEP 9600 ENERGY: 9610 1435.0799 1823.4447 677.2213 24.5332 -8836.1947 84.1095 31.8259 0.0000 3976.1330 -783.8472 302.5450 418.5517 -252.5405 45757.3612 833.2147 845.5663 ENERGY: 9620 1395.0255 1809.2955 677.2467 23.1403 -8790.2612 78.3931 31.1930 0.0000 4019.4254 -756.5417 305.8391 1328.8351 -135.8944 45840.4978 -977.4747 -878.4782 ENERGY: 9630 1345.1855 1813.0522 679.8408 31.4774 -8777.3155 52.9126 30.8403 0.0000 4048.7843 -775.2224 308.0730 2900.4529 845.9162 45893.9473 621.2820 779.1413 ENERGY: 9640 1364.0275 1766.5428 675.7337 24.7379 -8725.0716 -17.7779 30.4628 0.0000 4089.1132 -792.2315 311.1417 1703.1220 -685.8596 46067.5240 -339.8895 -115.7198 ENERGY: 9650 1363.6059 1828.1212 669.4029 28.4174 -8729.0002 -30.6591 30.3655 0.0000 4041.8821 -797.8643 307.5478 1561.3748 -584.7418 46116.6971 -1187.8931 -909.5665 ENERGY: 9660 1385.9913 1774.1008 669.2276 23.1370 -8736.4715 1.4939 29.9867 0.0000 4117.4478 -735.0865 313.2976 1643.3845 156.7316 46178.5890 -203.4020 90.3143 ENERGY: 9670 1373.9631 1779.6666 679.4179 30.6930 -8725.4333 20.1451 29.8789 0.0000 4085.1396 -726.5291 310.8393 -1154.9267 -1728.1882 46245.8934 -1213.8266 -1053.6159 ENERGY: 9680 1364.2823 1758.8559 675.0303 21.8270 -8776.3138 78.5146 29.6378 0.0000 4129.7669 -718.3990 314.2350 1292.8557 1215.2806 46081.1759 -352.1870 -296.3693 ENERGY: 9690 1369.7471 1825.4803 665.9137 33.0273 -8774.7526 69.0151 29.6321 0.0000 4061.4147 -720.5224 309.0341 820.1185 791.5273 46056.3422 1138.1414 1159.2733 TIMING: 9700 CPU: 1027.01, 0.0879971/step Wall: 1027.01, 0.0879971/step, 0.00733309 hours remaining, 11104 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 9700 1365.9218 1841.5351 661.9707 23.1529 -8762.6030 19.6819 30.2054 0.0000 4117.3516 -702.7836 313.2903 -260.5822 -941.7572 46241.8940 -257.8825 -236.2599 WRITING COORDINATES TO DCD FILE AT STEP 9700 ENERGY: 9710 1377.6473 1813.7129 660.5462 25.6382 -8702.8548 31.7410 29.7878 0.0000 4045.9912 -717.7901 307.8605 985.5544 -299.4141 46298.7567 -816.3309 -725.7207 ENERGY: 9720 1377.3983 1802.8051 671.5099 23.9914 -8706.4457 19.9818 29.5120 0.0000 4074.6633 -706.5839 310.0422 1317.7512 -440.0951 46343.5305 -243.0022 -67.9762 ENERGY: 9730 1389.3855 1825.4307 659.7811 27.6298 -8712.9017 29.7591 29.1849 0.0000 4060.3133 -691.4171 308.9503 1125.0214 -690.4824 46264.5488 -1049.3262 -836.6285 ENERGY: 9740 1380.0106 1841.0729 656.1643 26.1654 -8794.1707 55.2283 28.2806 0.0000 4106.6192 -700.6293 312.4737 2814.6389 1360.0644 46087.0402 539.9864 808.2070 ENERGY: 9750 1404.7511 1782.5971 665.3645 24.0260 -8758.9509 44.4386 28.5947 0.0000 4075.5276 -733.6513 310.1079 330.9191 -463.5154 46117.7505 157.9920 348.1562 ENERGY: 9760 1434.3018 1797.5069 671.6492 24.9678 -8765.2476 68.9645 28.4165 0.0000 4011.0932 -728.3476 305.2051 -146.1588 -560.1835 46071.1051 -1007.8563 -896.1386 ENERGY: 9770 1396.9410 1831.9662 681.4372 28.1787 -8816.7307 90.9663 27.9933 0.0000 4025.8925 -733.3556 306.3312 1836.5063 1580.9718 45937.4146 627.2376 730.9493 ENERGY: 9780 1449.3183 1824.0633 680.9836 27.3943 -8819.5820 59.3013 28.4883 0.0000 4014.7487 -735.2841 305.4832 -786.0949 -874.2349 46046.5947 396.7127 490.6162 ENERGY: 9790 1406.6196 1797.8995 676.0009 30.1020 -8741.1374 36.3673 29.0379 0.0000 4059.0012 -706.1091 308.8504 15.0195 -295.5682 46045.9999 -675.2468 -632.5548 TIMING: 9800 CPU: 1035.8, 0.0879108/step Wall: 1035.8, 0.0879108/step, 0.00488394 hours remaining, 11104 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 9800 1397.5695 1834.9103 679.7365 25.5916 -8779.0975 41.6809 28.4406 0.0000 4093.0692 -678.0989 311.4427 997.4703 247.2226 45923.7740 48.7582 106.7263 WRITING COORDINATES TO DCD FILE AT STEP 9800 ENERGY: 9810 1402.1494 1807.8653 687.3760 23.4870 -8834.4675 88.2242 28.0884 0.0000 4104.3509 -692.9264 312.3011 2263.4218 1043.5827 45816.8815 407.9136 597.2495 ENERGY: 9820 1411.3801 1787.3583 682.3053 23.1410 -8803.4730 85.2024 28.6983 0.0000 4070.9509 -714.4368 309.7597 1595.7885 208.3346 45854.5277 376.6689 599.5023 ENERGY: 9830 1405.6732 1748.8403 679.8535 26.0229 -8753.3556 77.5022 28.8924 0.0000 4074.2387 -712.3325 310.0099 1193.2068 103.7927 45917.6752 -198.0741 50.5613 ENERGY: 9840 1409.1250 1796.3983 694.1910 26.7932 -8763.2701 55.8491 28.9647 0.0000 4016.5595 -735.3894 305.6210 755.6387 176.8891 45965.4918 -227.9661 -23.1781 ENERGY: 9850 1419.0879 1827.1332 694.8168 23.1379 -8727.7451 13.3709 29.2250 0.0000 3997.8224 -723.1511 304.1953 45.3254 97.8110 46039.9182 126.8935 257.1034 ENERGY: 9860 1386.7231 1794.9258 691.3165 28.1495 -8677.4592 -13.1303 29.8020 0.0000 4020.9451 -738.7276 305.9547 -1077.9494 -785.0088 46217.2406 -503.5935 -487.1801 ENERGY: 9870 1366.6093 1776.5079 690.4623 23.1057 -8696.1362 -18.4598 30.3900 0.0000 4118.1101 -709.4108 313.3480 -770.8320 -608.8422 46173.1458 -598.8912 -607.5101 ENERGY: 9880 1372.6811 1786.8019 702.1637 21.9896 -8737.6919 28.8837 30.0441 0.0000 4051.8957 -743.2321 308.3098 629.0470 74.2053 46028.4036 -238.9650 -209.0288 ENERGY: 9890 1380.8664 1788.5373 706.5348 23.0456 -8756.3858 55.1576 29.8270 0.0000 4026.0122 -746.4050 306.3403 742.6364 -663.2313 45952.7989 -217.0298 -141.6435 WRITING COORDINATES TO DCD FILE AT STEP 9900 TIMING: 9900 CPU: 1044.49, 0.0869408/step Wall: 1044.49, 0.0869408/step, 0.00241502 hours remaining, 11104 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 9900 1381.2405 1788.2354 701.4239 24.5605 -8831.2749 79.6579 29.5134 0.0000 4087.7811 -738.8622 311.0403 3060.0002 1042.3113 45760.1188 -202.2787 55.4228 ENERGY: 9910 1381.4155 1768.0364 693.3725 22.9135 -8774.5964 51.8553 29.7054 0.0000 4072.1092 -755.1887 309.8478 2349.5105 343.7223 45782.0109 479.1142 781.1828 ENERGY: 9920 1402.3362 1792.8126 710.5451 23.8855 -8748.8978 7.5550 30.4478 0.0000 4015.8433 -765.4724 305.5665 848.3686 -708.9076 45911.6734 -821.6503 -546.3102 ENERGY: 9930 1382.6235 1824.4364 698.4679 19.4873 -8766.2056 -7.9673 30.6810 0.0000 4071.5158 -746.9609 309.8027 642.1955 -47.9958 45942.9986 -301.9137 -85.9489 ENERGY: 9940 1402.5345 1806.2320 693.4355 24.0199 -8703.1407 -11.8303 30.7317 0.0000 4000.9604 -757.0569 304.4341 -718.0750 -748.8952 46014.9304 -483.9335 -384.2136 ENERGY: 9950 1436.1969 1812.4567 679.4201 24.5291 -8773.7153 9.4626 30.2654 0.0000 4054.2023 -727.1822 308.4853 -827.1726 -528.0193 45952.0285 -531.4057 -497.4191 ENERGY: 9960 1396.4143 1820.8877 693.0838 20.9590 -8826.8351 46.7680 29.8289 0.0000 4064.3639 -754.5295 309.2585 971.4481 778.5860 45834.2362 141.6812 168.3824 ENERGY: 9970 1410.4621 1836.0409 701.2217 18.3746 -8792.8513 54.9905 29.6761 0.0000 3973.3101 -768.7754 302.3302 651.1972 -54.6078 45831.5309 543.8763 646.9366 ENERGY: 9980 1416.5729 1812.5580 685.1335 25.5486 -8796.7819 18.0931 30.4221 0.0000 4046.3235 -762.1302 307.8858 424.1064 -722.4634 45883.3942 -1243.9621 -1067.1016 ENERGY: 9990 1418.5952 1776.5180 683.6255 20.3955 -8798.4587 19.3259 30.8195 0.0000 4094.9777 -754.2012 311.5879 1555.2153 560.0340 45772.0299 37.1883 247.1346 TIMING: 10000 CPU: 1053.17, 0.0868308/step Wall: 1053.17, 0.0868308/step, 0 hours remaining, 11104 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 10000 1418.9147 1753.7684 677.1707 25.7951 -8816.3875 26.8169 30.5201 0.0000 4117.5334 -765.8681 313.3042 957.9387 -133.8663 45650.5126 -47.4239 128.4005 WRITING COORDINATES TO DCD FILE AT STEP 10000 TCL: Writing to files with basename equil_ca. WRITING EXTENDED SYSTEM TO OUTPUT FILE AT STEP 10000 WRITING COORDINATES TO OUTPUT FILE AT STEP 10000 WRITING VELOCITIES TO OUTPUT FILE AT STEP 10000 TCL: Setting parameter constraintScaling to 0 TCL: Running for 10000 steps ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 10000 1418.9147 1753.7684 677.1707 25.7951 -8816.3875 26.8169 0.0000 0.0000 4117.5334 -796.3882 313.3042 1058.3348 -32.6103 45650.5126 1058.3348 -32.6103 ENERGY: 10010 1375.6002 1772.1067 683.6420 23.9259 -8807.5940 44.7680 0.0000 0.0000 4126.5440 -781.0071 313.9898 1611.2101 688.8661 45555.2800 281.3634 433.5220 ENERGY: 10020 1383.0856 1776.7734 680.5168 30.0093 -8814.7752 30.4691 0.0000 0.0000 4130.4030 -783.5179 314.2834 772.8824 94.6962 45553.2950 404.2440 572.9692 ENERGY: 10030 1393.4316 1809.4205 689.9180 14.9428 -8816.8043 15.0614 0.0000 0.0000 4082.9698 -811.0601 310.6742 140.2335 -267.9127 45567.9538 -160.6652 -45.2579 ENERGY: 10040 1362.1965 1833.4914 697.1126 23.9536 -8861.6518 32.6667 0.0000 0.0000 4118.0472 -794.1838 313.3433 660.7912 258.3143 45452.3899 -162.0625 -66.1027 ENERGY: 10050 1333.0463 1831.8432 694.1019 24.2869 -8830.9347 42.5891 0.0000 0.0000 4055.2056 -849.8617 308.5616 916.9190 403.4645 45406.0133 414.0010 485.3229 ENERGY: 10060 1360.3796 1803.1443 686.1860 26.0647 -8819.5751 40.1663 0.0000 0.0000 4043.9987 -859.6355 307.7089 -35.1794 -633.3621 45424.4072 -492.6649 -385.4660 ENERGY: 10070 1348.6279 1792.0591 666.6449 16.9361 -8796.9105 57.6807 0.0000 0.0000 4049.7983 -865.1636 308.1502 1452.8188 714.9208 45401.3967 -138.6521 -25.5981 ENERGY: 10080 1408.4184 1798.8404 669.5382 18.9573 -8848.0665 60.2314 0.0000 0.0000 4036.6291 -855.4518 307.1481 1448.5377 341.1839 45520.6870 649.1191 779.1373 ENERGY: 10090 1380.7188 1829.9836 678.4044 21.7468 -8808.0071 38.3881 0.0000 0.0000 4021.1151 -837.6502 305.9677 856.4532 -496.9251 45668.7763 -332.6794 -138.1937 Info: Initial time: 8 CPUs 0.088101 s/step 1.01969 days/ns 11104 kB memory TIMING: 10100 CPU: 1062.63, 0.0881032/step Wall: 1062.63, 0.0881032/step, 0.242284 hours remaining, 11104 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 10100 1380.5815 1757.1702 685.6212 23.8530 -8791.5792 35.9664 0.0000 0.0000 4071.4726 -836.9143 309.7994 843.3820 -477.1349 45762.2149 -887.6809 -693.1479 WRITING COORDINATES TO DCD FILE AT STEP 10100 ENERGY: 10110 1420.5097 1789.0176 671.5048 26.5064 -8814.5748 10.9768 0.0000 0.0000 4070.6198 -825.4397 309.7345 710.3425 -210.9719 45751.4606 -403.1410 -184.5912 ENERGY: 10120 1421.3572 1841.8506 690.2160 25.4477 -8813.1879 -13.7188 0.0000 0.0000 4020.2057 -827.8295 305.8985 759.4709 -17.8268 45679.3915 -276.4922 -99.1002 ENERGY: 10130 1427.8407 1821.8712 684.7851 23.5131 -8779.9249 2.0692 0.0000 0.0000 4003.5667 -816.2790 304.6324 -66.0617 -221.7376 45599.2867 -107.3503 41.0732 ENERGY: 10140 1405.9726 1785.1094 693.6250 24.0937 -8816.4236 12.4728 0.0000 0.0000 4070.1017 -825.0484 309.6951 51.7817 277.2070 45566.3033 -81.3125 63.1281 ENERGY: 10150 1426.7270 1824.9393 683.6839 22.4453 -8790.4097 -2.9573 0.0000 0.0000 4009.6331 -825.9385 305.0940 -1049.0592 -466.4743 45608.8854 -152.7988 -50.1168 ENERGY: 10160 1427.6275 1797.0497 675.7832 18.7557 -8795.2886 23.1142 0.0000 0.0000 4033.2849 -819.6734 306.8937 -391.8160 125.6493 45594.5220 -507.5206 -466.4450 ENERGY: 10170 1418.9587 1797.3687 670.7404 25.4042 -8781.5131 22.5729 0.0000 0.0000 4012.6735 -833.7946 305.3253 405.8002 595.5614 45573.7346 660.1783 693.8130 ENERGY: 10180 1422.0687 1736.9871 679.0209 24.1269 -8738.3713 2.0451 0.0000 0.0000 4030.2541 -843.8684 306.6631 -33.6464 -618.9494 45681.8629 -413.3815 -359.2027 ENERGY: 10190 1427.6100 1818.5416 675.9488 25.3736 -8788.3577 -10.1985 0.0000 0.0000 3987.8445 -863.2376 303.4361 928.6602 -209.9568 45690.6825 -570.5334 -421.2437 TIMING: 10200 CPU: 1071.47, 0.0884207/step Wall: 1071.47, 0.0884207/step, 0.240701 hours remaining, 11104 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 10200 1409.8654 1771.3693 690.4378 24.4776 -8797.9311 15.7479 0.0000 0.0000 4013.9522 -872.0808 305.4226 1790.1072 292.8846 45664.7540 111.4944 381.1906 WRITING COORDINATES TO DCD FILE AT STEP 10200 ENERGY: 10210 1405.4653 1781.8569 695.3138 19.7461 -8741.7257 -12.1614 0.0000 0.0000 3980.1980 -871.3071 302.8543 205.9572 -912.4669 45703.0931 -658.2949 -397.8931 ENERGY: 10220 1432.5973 1791.7280 682.3964 27.2015 -8780.9230 8.0948 0.0000 0.0000 3971.1143 -867.7907 302.1631 796.0034 228.3188 45630.8623 -568.7544 -376.2225 ENERGY: 10230 1429.5834 1789.6266 681.8262 25.1861 -8815.0930 20.5477 0.0000 0.0000 3994.1539 -874.1690 303.9162 -195.3079 -99.8794 45593.5639 33.2584 183.2941 ENERGY: 10240 1412.5569 1743.0685 687.1861 15.3406 -8791.4648 20.1482 0.0000 0.0000 4043.9541 -869.2104 307.7055 -609.5188 -268.2955 45549.0583 -343.7415 -283.1704 ENERGY: 10250 1395.1402 1781.7405 704.4081 26.0540 -8792.3477 74.4620 0.0000 0.0000 3973.1311 -837.4119 302.3165 894.8148 1074.9231 45443.2256 595.3914 626.7615 ENERGY: 10260 1432.2200 1800.0142 686.2689 26.3400 -8865.7858 72.4016 0.0000 0.0000 4004.1557 -844.3854 304.6772 426.5361 24.5696 45470.0349 495.7613 600.6573 ENERGY: 10270 1424.9050 1823.1534 688.9644 28.7232 -8791.4979 38.3437 0.0000 0.0000 3940.7316 -846.6765 299.8513 1142.5856 319.7658 45553.1105 -60.4514 84.8296 ENERGY: 10280 1404.0155 1784.7797 671.4085 23.6597 -8751.2894 -14.0126 0.0000 0.0000 4072.7973 -808.6413 309.9002 613.6670 -277.8263 45734.4580 -261.6481 -31.9081 ENERGY: 10290 1388.3506 1775.2532 683.9438 19.6667 -8689.6404 -16.9527 0.0000 0.0000 4059.2267 -780.1521 308.8676 319.2801 -276.8411 45838.9799 -463.5906 -268.1149 Info: Benchmark time: 8 CPUs 0.0891778 s/step 1.03215 days/ns 11104 kB memory TIMING: 10300 CPU: 1080.39, 0.08918/step Wall: 1080.39, 0.08918/step, 0.240291 hours remaining, 11104 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 10300 1408.8121 1778.1791 688.5282 23.8572 -8733.6636 -1.1981 0.0000 0.0000 4007.8843 -827.6008 304.9609 -913.8797 -1064.3528 45786.4301 -1238.0589 -1064.2489 WRITING COORDINATES TO DCD FILE AT STEP 10300 ENERGY: 10310 1441.0387 1797.1268 690.9968 25.1369 -8845.4515 40.5101 0.0000 0.0000 4026.6218 -824.0204 306.3867 321.6162 660.2675 45616.2760 -348.4511 -139.8696 ENERGY: 10320 1397.6567 1795.3211 684.2938 22.6223 -8847.9043 62.6197 0.0000 0.0000 4071.8718 -813.5189 309.8298 -29.5020 654.6304 45553.0792 1101.3463 1220.5290 ENERGY: 10330 1411.5616 1845.0884 678.8904 24.2538 -8836.9500 39.7416 0.0000 0.0000 4039.6250 -797.7891 307.3761 -1170.0322 -406.7199 45653.5115 -112.8744 -63.1947 ENERGY: 10340 1419.6812 1843.9958 694.2788 26.8781 -8803.1609 16.5095 0.0000 0.0000 4041.9425 -759.8750 307.5524 -61.7013 414.2040 45707.9452 11.5071 46.4149 ENERGY: 10350 1411.0991 1793.3004 684.0375 24.1676 -8813.0749 24.2274 0.0000 0.0000 4111.2282 -765.0147 312.8244 -349.3749 -404.5599 45762.0371 105.4791 160.5553 ENERGY: 10360 1417.2039 1804.7180 693.7619 21.6335 -8850.2452 30.6739 0.0000 0.0000 4118.9076 -763.3465 313.4087 -428.4052 -1142.3087 45817.5530 -1065.3089 -905.8905 ENERGY: 10370 1360.1993 1804.8207 692.5360 23.2434 -8800.0631 48.6449 0.0000 0.0000 4081.2760 -789.3429 310.5453 1394.0635 403.4315 45705.3494 -692.8808 -461.9565 ENERGY: 10380 1421.5650 1827.5310 709.9717 29.0126 -8825.7389 41.2520 0.0000 0.0000 4030.9579 -765.4488 306.7166 1033.9221 231.7777 45614.6516 562.1752 855.7955 ENERGY: 10390 1419.8860 1819.7707 698.4343 21.9424 -8804.7072 28.5690 0.0000 0.0000 4023.0456 -793.0592 306.1146 -609.0901 -1050.4557 45664.8677 -848.5296 -687.8084 TIMING: 10400 CPU: 1089.4, 0.0901606/step Wall: 1089.4, 0.0901606/step, 0.240428 hours remaining, 11104 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 10400 1374.9808 1802.8512 699.7291 21.6089 -8851.1016 64.6371 0.0000 0.0000 4081.7396 -805.5548 310.5806 1392.0640 1428.6116 45523.4664 217.8092 396.0510 WRITING COORDINATES TO DCD FILE AT STEP 10400 ENERGY: 10410 1400.3258 1791.4244 703.5383 23.7600 -8829.7630 27.9714 0.0000 0.0000 4071.3900 -811.3530 309.7931 -301.0715 24.8880 45620.4971 749.3941 880.3228 ENERGY: 10420 1441.5950 1787.7349 692.4857 21.0146 -8812.6202 -7.9979 0.0000 0.0000 4089.8410 -787.9468 311.1970 -1489.8089 -966.4495 45738.1217 -1120.8597 -1060.4507 ENERGY: 10430 1439.9803 1780.3582 691.4683 23.2946 -8796.6209 5.3985 0.0000 0.0000 4068.7229 -787.3982 309.5902 747.4565 996.3390 45622.7723 307.0752 385.8232 ENERGY: 10440 1436.0923 1842.8133 688.2559 23.3899 -8781.5409 7.1317 0.0000 0.0000 4004.9352 -778.9227 304.7365 -946.2244 -1141.2297 45629.6773 117.6902 183.1541 ENERGY: 10450 1397.4950 1794.2708 692.7371 29.9023 -8821.4751 35.5121 0.0000 0.0000 4089.4916 -782.0661 311.1705 1094.3451 452.9834 45481.8076 -829.2984 -680.0609 ENERGY: 10460 1422.8180 1863.9907 689.0073 22.9423 -8822.9487 28.8306 0.0000 0.0000 4016.9153 -778.4445 305.6481 1639.5449 791.7180 45401.7754 1452.7195 1654.0273 ENERGY: 10470 1467.7570 1802.0629 681.0472 21.7007 -8837.4164 9.9948 0.0000 0.0000 4067.5066 -787.3472 309.4976 -758.5722 -1519.6847 45489.8709 -1095.7234 -863.1243 ENERGY: 10480 1438.4661 1809.8053 703.1168 24.0387 -8792.3545 27.0216 0.0000 0.0000 3996.2679 -793.6380 304.0770 1756.7134 1255.4400 45425.4422 -264.6056 -71.4937 ENERGY: 10490 1406.5044 1780.1098 692.6216 27.3423 -8804.0280 25.0912 0.0000 0.0000 4085.0335 -787.3251 310.8312 382.0790 149.0766 45494.7568 802.6983 937.6091 Info: Benchmark time: 8 CPUs 0.0904036 s/step 1.04634 days/ns 11104 kB memory TIMING: 10500 CPU: 1098.44, 0.0904058/step Wall: 1098.44, 0.0904058/step, 0.238571 hours remaining, 11104 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 10500 1422.6110 1819.1870 692.1099 16.7184 -8837.0719 34.5844 0.0000 0.0000 4050.5620 -801.2993 308.2083 -1071.4275 -1278.2208 45578.3466 -960.2507 -904.4624 WRITING COORDINATES TO DCD FILE AT STEP 10500 ENERGY: 10510 1429.7566 1804.4618 690.6702 18.7142 -8828.7844 61.3107 0.0000 0.0000 4019.9723 -803.8988 305.8807 863.0752 567.1613 45500.0235 -235.9309 -189.6660 ENERGY: 10520 1436.0157 1836.1041 691.8540 16.1021 -8806.5352 33.1776 0.0000 0.0000 4002.3066 -790.9751 304.5365 243.6079 -309.4842 45574.3302 163.8916 352.5185 ENERGY: 10530 1395.9489 1840.6507 696.3097 21.9708 -8757.1949 -20.3893 0.0000 0.0000 4008.5276 -814.1765 305.0099 132.9349 -525.4141 45610.1835 -674.8324 -541.9748 ENERGY: 10540 1393.5728 1831.7912 688.9446 22.7148 -8770.5019 -27.8574 0.0000 0.0000 4033.1516 -828.1843 306.8835 243.0266 -183.6731 45550.3076 -490.5471 -300.2448 ENERGY: 10550 1438.5977 1799.7116 687.4924 20.9100 -8793.4938 -25.2131 0.0000 0.0000 4035.9673 -836.0278 307.0978 54.1544 -114.4472 45524.2673 -252.0162 -99.1364 ENERGY: 10560 1433.2887 1806.0551 675.5994 22.5760 -8815.5627 -11.2107 0.0000 0.0000 4085.2080 -804.0463 310.8445 -892.8889 -956.8872 45443.6236 -629.6051 -548.9023 ENERGY: 10570 1382.4050 1815.8642 693.0241 19.2546 -8853.9986 31.1676 0.0000 0.0000 4084.3542 -827.9288 310.7795 1365.7104 852.0200 45246.1199 -159.3549 -70.8932 ENERGY: 10580 1402.5481 1881.4560 685.7612 24.1263 -8892.4137 7.1135 0.0000 0.0000 4060.2911 -831.1175 308.9486 776.4882 -90.0480 45146.1987 708.2086 841.6273 ENERGY: 10590 1410.3628 1840.3330 694.5661 21.0810 -8881.6534 -1.9297 0.0000 0.0000 4059.3220 -857.9181 308.8748 957.4318 165.2396 45109.7956 -340.4465 -100.3851 TIMING: 10600 CPU: 1107.51, 0.0906155/step Wall: 1107.51, 0.0906155/step, 0.236607 hours remaining, 11104 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 10600 1448.0342 1801.4128 693.1815 19.1036 -8853.2847 3.5176 0.0000 0.0000 4026.7578 -861.2771 306.3970 -198.5632 -662.6314 45084.3921 -216.5129 -88.6778 WRITING COORDINATES TO DCD FILE AT STEP 10600 ENERGY: 10610 1418.0433 1757.2309 681.4694 23.6724 -8921.8881 92.2798 0.0000 0.0000 4112.6922 -836.5002 312.9358 935.7631 616.2929 44980.5561 -261.6230 -90.2403 ENERGY: 10620 1405.8760 1821.9042 685.4226 26.1173 -8949.6155 110.5435 0.0000 0.0000 4035.6569 -864.0949 307.0742 977.4970 555.5099 44935.8609 776.9560 886.4933 ENERGY: 10630 1414.2616 1802.2414 686.1020 23.1765 -8913.2865 65.5843 0.0000 0.0000 4046.5602 -875.3604 307.9038 187.8307 -58.0639 45020.6594 -31.6876 142.7387 ENERGY: 10640 1428.6707 1854.6850 679.9775 25.3235 -8856.6713 7.1130 0.0000 0.0000 4024.2340 -836.6678 306.2050 -160.3587 -349.6735 45121.1141 -233.3471 -90.1146 ENERGY: 10650 1411.7157 1806.9970 680.5677 23.3720 -8820.9241 13.2041 0.0000 0.0000 4053.2997 -831.7679 308.4166 -395.6428 -565.9556 45126.0896 -478.8584 -389.2456 ENERGY: 10660 1389.4527 1815.5726 682.5825 21.9887 -8903.0190 59.4241 0.0000 0.0000 4102.5281 -831.4703 312.1624 841.0404 500.6012 44971.3419 -188.6432 -63.2070 ENERGY: 10670 1406.9017 1794.3863 687.6032 20.0002 -8952.1819 99.8891 0.0000 0.0000 4059.3403 -884.0612 308.8762 1307.4783 889.4935 44898.2757 884.7112 1029.0666 ENERGY: 10680 1400.8188 1803.7843 687.3425 20.3392 -8881.3635 54.6016 0.0000 0.0000 3998.1042 -916.3730 304.2168 352.6973 -91.2359 44994.3758 32.3224 170.3199 ENERGY: 10690 1430.3590 1804.8677 679.7371 24.3444 -8920.9221 23.4069 0.0000 0.0000 4060.5854 -897.6216 308.9710 1026.5395 493.0461 45068.8155 183.7220 307.2288 TIMING: 10700 CPU: 1116.55, 0.0904846/step Wall: 1116.55, 0.0904847/step, 0.233752 hours remaining, 11104 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 10700 1395.0071 1832.8393 663.8206 24.8431 -8827.7892 -18.5654 0.0000 0.0000 4007.5342 -922.3102 304.9343 -624.2738 -1204.8220 45329.7046 -671.2673 -520.8048 WRITING COORDINATES TO DCD FILE AT STEP 10700 ENERGY: 10710 1381.0582 1847.2038 659.8911 19.8185 -8844.8946 -10.3882 0.0000 0.0000 4002.7058 -944.6055 304.5669 -78.1648 -611.0360 45281.5604 -1056.8162 -887.3874 ENERGY: 10720 1446.8458 1794.4770 681.6257 17.3759 -8824.8669 5.3468 0.0000 0.0000 3955.8974 -923.2984 301.0052 72.8250 -303.8612 45195.9585 -195.9790 -55.6212 ENERGY: 10730 1431.6644 1792.6511 683.5048 22.0081 -8866.1521 30.8143 0.0000 0.0000 3959.4142 -946.0952 301.2728 -288.1120 -548.7723 45112.5400 -879.6397 -754.5113 ENERGY: 10740 1420.4686 1797.8596 681.9831 28.6172 -8951.2564 122.5481 0.0000 0.0000 3984.8138 -914.9659 303.2055 2114.6966 1744.3419 44907.2958 1135.3208 1220.6947 ENERGY: 10750 1404.1775 1818.7382 673.4071 25.5275 -8919.9978 88.0971 0.0000 0.0000 4015.2590 -894.7914 305.5221 1257.9904 590.9678 44986.3858 891.0871 1034.6471 ENERGY: 10760 1403.2142 1771.6396 679.6506 23.5411 -8856.6902 57.8261 0.0000 0.0000 4048.5399 -872.2788 308.0544 753.1783 -182.6207 45084.0301 136.4065 235.1225 ENERGY: 10770 1407.3690 1799.4886 688.8477 24.0530 -8873.3654 48.2965 0.0000 0.0000 4028.8380 -876.4726 306.5553 1060.2883 -26.9154 45086.1940 -485.0812 -312.9250 ENERGY: 10780 1406.9320 1794.6833 689.0645 26.7009 -8941.5130 85.2621 0.0000 0.0000 4051.3574 -887.5130 308.2688 1412.6626 377.8249 45101.8941 297.4476 492.7795 ENERGY: 10790 1388.0404 1745.8175 689.2907 25.1881 -8882.0321 72.7773 0.0000 0.0000 4089.2950 -871.6231 311.1555 749.9104 -117.6392 45169.1433 -12.3161 125.4919 TIMING: 10800 CPU: 1125.55, 0.0899699/step Wall: 1125.55, 0.0899699/step, 0.229923 hours remaining, 11104 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 10800 1397.5355 1792.6174 685.0473 25.4054 -8828.3088 27.7621 0.0000 0.0000 4032.4338 -867.5072 306.8289 265.2060 -437.5177 45256.0611 -581.3707 -416.2023 WRITING COORDINATES TO DCD FILE AT STEP 10800 ENERGY: 10810 1384.4178 1807.5482 692.9263 31.0226 -8848.0700 0.8721 0.0000 0.0000 4078.0382 -853.2448 310.2990 1059.8699 265.8315 45263.9672 146.0656 242.3032 ENERGY: 10820 1379.6823 1869.6239 686.7116 24.5458 -8828.6669 -27.9573 0.0000 0.0000 4005.5365 -890.5241 304.7823 -355.6156 -1055.2538 45363.2942 -742.0649 -571.1387 ENERGY: 10830 1361.3463 1804.3270 676.4732 26.8628 -8837.2096 -17.0580 0.0000 0.0000 4090.4606 -894.7977 311.2442 356.2704 -280.9658 45296.4949 -747.5903 -628.7762 ENERGY: 10840 1367.8824 1791.6510 661.4656 20.6360 -8852.6351 40.8054 0.0000 0.0000 4068.3023 -901.8924 309.5582 677.9055 122.2487 45134.8828 -53.7750 36.6854 ENERGY: 10850 1377.3749 1776.3023 668.2559 24.2744 -8895.9793 62.8092 0.0000 0.0000 4069.6695 -917.2930 309.6622 1114.9326 329.9179 45064.3588 233.4734 325.9261 ENERGY: 10860 1391.0487 1794.8886 669.3551 23.8204 -8910.0491 72.9800 0.0000 0.0000 4028.1658 -929.7905 306.5042 1226.0628 393.8352 45033.1671 172.6581 332.6756 ENERGY: 10870 1427.3698 1736.7102 664.0838 23.1114 -8882.6395 67.7079 0.0000 0.0000 4036.3351 -927.3214 307.1258 1836.5623 853.3299 45044.4719 720.1062 869.7509 ENERGY: 10880 1404.0230 1814.3441 657.7333 23.9335 -8821.2541 12.6254 0.0000 0.0000 3959.9562 -948.6386 301.3141 434.6320 -640.6408 45245.1370 -150.0692 -18.0787 ENERGY: 10890 1401.3871 1825.7357 675.9096 19.9925 -8801.5849 -13.1859 0.0000 0.0000 3969.0620 -922.6839 302.0069 812.1049 -380.9024 45359.1483 -672.1126 -459.4856 TIMING: 10900 CPU: 1134.59, 0.0903515/step Wall: 1134.59, 0.0903515/step, 0.228389 hours remaining, 11104 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 10900 1423.1567 1804.3083 676.3304 20.2581 -8776.5581 -0.6260 0.0000 0.0000 3944.3306 -908.8000 300.1251 411.1641 -396.7667 45367.1629 -729.1385 -520.2162 WRITING COORDINATES TO DCD FILE AT STEP 10900 ENERGY: 10910 1433.3561 1795.9767 677.9663 24.3417 -8833.8003 -3.8334 0.0000 0.0000 4016.0317 -889.9612 305.5809 -36.6144 -351.7180 45281.3836 -569.8162 -408.4071 ENERGY: 10920 1395.7490 1780.7655 673.9970 18.0419 -8861.0532 95.4913 0.0000 0.0000 4007.7769 -889.2315 304.9528 1200.5204 1095.3265 45073.1391 458.7028 488.2843 ENERGY: 10930 1375.5366 1813.2681 674.1135 21.5058 -8922.7482 124.3849 0.0000 0.0000 3997.1794 -916.7599 304.1464 268.2224 119.5086 45005.4194 596.3438 633.0036 ENERGY: 10940 1386.7427 1775.5593 667.6526 21.7477 -8928.6821 111.4486 0.0000 0.0000 4055.0083 -910.5228 308.5466 1495.0552 984.7409 44990.9199 567.0187 646.9050 ENERGY: 10950 1429.1493 1778.6471 667.2273 26.0542 -8824.6468 42.2667 0.0000 0.0000 3981.0442 -900.2579 302.9187 122.2359 -819.2377 45111.8441 -79.7208 60.4187 ENERGY: 10960 1398.5913 1776.5765 672.0482 18.3056 -8785.6129 -2.8405 0.0000 0.0000 4018.3571 -904.5746 305.7578 1710.1811 292.9535 45146.5037 -640.4737 -535.3879 ENERGY: 10970 1362.8659 1809.7881 669.2415 19.1017 -8819.2141 -12.8861 0.0000 0.0000 4085.4287 -885.6743 310.8613 1323.8277 -233.4491 45140.9325 34.7926 250.1621 ENERGY: 10980 1363.8949 1792.3473 675.6362 21.3726 -8839.5086 21.6852 0.0000 0.0000 4057.6102 -906.9622 308.7446 1255.1174 -189.0645 45060.5410 -714.9492 -485.1199 ENERGY: 10990 1383.8660 1785.7020 681.2087 26.6926 -8847.9156 67.2226 0.0000 0.0000 4005.1952 -898.0286 304.7563 761.6109 -154.6342 44978.2532 -252.3558 -113.0163 TIMING: 11000 CPU: 1143.66, 0.0907318/step Wall: 1143.66, 0.0907318/step, 0.22683 hours remaining, 11104 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 11000 1381.4031 1827.0308 677.2775 20.5415 -8880.1142 84.8690 0.0000 0.0000 3962.2116 -926.7806 301.4857 1523.5186 896.6256 44895.0583 296.6290 409.4728 WRITING COORDINATES TO DCD FILE AT STEP 11000 ENERGY: 11010 1357.9947 1844.1599 673.6804 18.9241 -8881.7151 68.0574 0.0000 0.0000 3978.5131 -940.3856 302.7261 1099.6719 564.1000 44938.7268 869.2611 905.1081 ENERGY: 11020 1351.8112 1793.7239 686.1349 20.7241 -8852.7168 23.3689 0.0000 0.0000 4024.5271 -952.4267 306.2273 612.4109 -98.8258 45063.0128 95.8964 211.5085 ENERGY: 11030 1396.2969 1806.2352 681.4938 21.3699 -8790.2961 -22.9053 0.0000 0.0000 3978.8158 -928.9899 302.7491 -41.8895 -1051.2987 45188.4277 -696.3969 -606.9179 ENERGY: 11040 1391.7060 1783.0145 674.9911 27.0237 -8810.3509 -2.2386 0.0000 0.0000 4002.4059 -933.4484 304.5441 1693.7714 165.6991 45068.2555 -663.0385 -552.7654 ENERGY: 11050 1365.6123 1791.1517 661.1429 22.0918 -8859.6901 5.0466 0.0000 0.0000 4071.6314 -943.0135 309.8115 2151.1721 327.1055 44967.2569 246.5225 437.2124 ENERGY: 11060 1346.2973 1760.4088 669.9457 19.2910 -8830.1537 -0.6482 0.0000 0.0000 4090.4499 -944.4092 311.2434 1905.6963 80.2183 44928.2006 187.2705 398.4891 ENERGY: 11070 1374.7949 1734.8573 672.0483 29.7825 -8788.6630 -27.1568 0.0000 0.0000 4037.2436 -967.0933 307.1949 1228.7840 -264.4769 45006.8531 -475.8078 -271.4489 ENERGY: 11080 1375.2561 1820.7341 672.8883 23.6943 -8799.0812 -35.4149 0.0000 0.0000 3955.9654 -985.9579 301.0104 1303.6521 221.4327 45036.5378 -326.8644 -157.0296 ENERGY: 11090 1361.4129 1777.9553 650.8084 22.2846 -8802.9332 -34.6241 0.0000 0.0000 4041.2539 -983.8421 307.5000 917.7230 333.3951 45016.9724 425.9432 585.3156 TIMING: 11100 CPU: 1152.7, 0.0903891/step Wall: 1152.7, 0.0903891/step, 0.223462 hours remaining, 11104 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 11100 1355.1724 1805.7558 643.3522 22.8118 -8791.1512 -48.5351 0.0000 0.0000 4041.8830 -970.7111 307.5479 -636.3338 -942.2140 45045.1865 -722.8180 -631.2857 WRITING COORDINATES TO DCD FILE AT STEP 11100 ENERGY: 11110 1350.6174 1771.5991 649.9225 28.5589 -8788.5070 -24.2951 0.0000 0.0000 4056.6732 -955.4310 308.6733 622.6343 361.1196 44930.5502 -217.6942 -183.6661 ENERGY: 11120 1341.1895 1771.0323 654.1852 26.8748 -8758.9409 -1.3064 0.0000 0.0000 4043.5443 -923.4213 307.6743 1458.7244 721.5124 44889.9353 960.0147 997.4294 ENERGY: 11130 1372.4162 1843.9463 645.7158 22.0814 -8783.7933 -17.1564 0.0000 0.0000 4028.2293 -888.5608 306.5090 289.4234 -1086.1820 45031.0205 -528.6230 -417.3149 ENERGY: 11140 1372.8227 1819.2143 649.5137 20.6640 -8746.2681 4.6340 0.0000 0.0000 4001.4835 -877.9358 304.4739 1987.8112 253.7323 45082.4420 -904.5324 -698.1329 ENERGY: 11150 1373.0535 1790.7781 657.6493 28.1011 -8755.8000 0.5895 0.0000 0.0000 4042.1606 -863.4678 307.5690 1943.1788 332.6611 45100.8474 63.7881 340.0233 ENERGY: 11160 1372.8369 1773.7094 652.6377 22.9366 -8758.4306 -18.7107 0.0000 0.0000 4081.5887 -873.4319 310.5691 997.9453 -255.4697 45147.3437 -56.7035 150.7212 ENERGY: 11170 1398.1421 1780.7663 665.6668 21.2741 -8803.0976 18.5941 0.0000 0.0000 4051.8462 -866.8079 308.3060 380.5932 -350.0104 45126.0331 -496.7605 -349.4724 ENERGY: 11180 1396.0994 1782.1804 664.7813 22.0735 -8833.4077 42.1410 0.0000 0.0000 4026.1410 -899.9910 306.3501 1538.6963 1029.5104 44997.2114 202.1718 317.5817 ENERGY: 11190 1395.1250 1847.7918 665.9967 22.5383 -8808.8256 40.2061 0.0000 0.0000 3953.8028 -883.3650 300.8459 1310.7048 496.4341 45059.0179 856.5479 866.8570 TIMING: 11200 CPU: 1161.69, 0.0899145/step Wall: 1161.69, 0.0899145/step, 0.219791 hours remaining, 11104 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 11200 1406.1157 1840.6855 658.8112 24.1355 -8821.3192 -9.1016 0.0000 0.0000 4021.7089 -878.9639 306.0129 189.0959 -993.8612 45154.4249 -818.6245 -682.1429 WRITING COORDINATES TO DCD FILE AT STEP 11200 ENERGY: 11210 1409.3333 1800.6445 670.4946 24.1905 -8862.7388 32.9170 0.0000 0.0000 4058.2148 -866.9442 308.7906 1332.6058 113.7554 45011.1434 -433.8549 -299.2733 ENERGY: 11220 1411.4635 1753.5668 676.4253 28.1751 -8878.5521 79.2559 0.0000 0.0000 4091.6961 -837.9695 311.3382 1320.7344 -42.2095 44930.0117 214.8267 340.2707 ENERGY: 11230 1404.0897 1826.3570 679.9777 28.8141 -8886.5893 70.3604 0.0000 0.0000 4064.4176 -812.5727 309.2626 1870.9570 50.4463 44955.0673 -283.3383 -151.6426 ENERGY: 11240 1375.5770 1820.2006 673.8527 20.1934 -8854.6217 62.5740 0.0000 0.0000 4097.5894 -804.6347 311.7866 2142.6231 393.3953 45006.2946 140.4178 392.4114 ENERGY: 11250 1377.9095 1849.5538 671.0049 26.8725 -8826.3984 27.8774 0.0000 0.0000 4078.6498 -794.5305 310.3455 676.9040 -605.5835 45124.9646 -303.8470 -95.1859 ENERGY: 11260 1390.1911 1800.3398 680.1225 26.4586 -8797.4722 36.7205 0.0000 0.0000 4059.7667 -803.8730 308.9087 353.9771 -178.9602 45159.5488 -856.5391 -703.5061 ENERGY: 11270 1372.7596 1794.6815 677.7319 24.7830 -8822.4706 7.2202 0.0000 0.0000 4144.3016 -800.9928 315.3410 34.3268 -132.5078 45173.6805 -29.4517 47.2372 ENERGY: 11280 1373.1192 1826.3588 676.1327 21.5946 -8803.5726 -8.3075 0.0000 0.0000 4139.1126 -775.5621 314.9461 379.6906 87.5187 45166.9988 -298.1703 -260.2975 ENERGY: 11290 1378.9460 1847.4575 681.7048 22.5128 -8764.2999 13.1153 0.0000 0.0000 4055.8854 -764.6781 308.6133 990.5890 431.4776 45129.6537 234.0841 307.9406 TIMING: 11300 CPU: 1170.74, 0.0905474/step Wall: 1170.74, 0.0905474/step, 0.218823 hours remaining, 11104 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 11300 1366.7698 1807.8590 674.7551 23.7161 -8777.0861 20.5871 0.0000 0.0000 4120.0395 -763.3595 313.4949 817.6222 -306.0736 45141.0062 127.1234 222.0950 WRITING COORDINATES TO DCD FILE AT STEP 11300 ENERGY: 11310 1376.5066 1807.4941 663.8260 25.5841 -8798.4544 21.6461 0.0000 0.0000 4137.3254 -766.0722 314.8101 404.6003 -952.5012 45129.2256 -1116.6565 -933.5858 ENERGY: 11320 1348.3359 1864.6572 650.2881 24.6798 -8863.9302 60.5072 0.0000 0.0000 4155.7807 -759.6813 316.2144 2944.1875 1387.6351 45024.2688 338.9192 494.7534 ENERGY: 11330 1387.9209 1872.0872 659.0095 26.6699 -8798.2866 51.8229 0.0000 0.0000 4031.8514 -768.9249 306.7846 1558.2366 105.4522 45116.2151 612.8898 824.5770 ENERGY: 11340 1380.9651 1823.2393 652.8913 22.4431 -8758.5495 -22.4398 0.0000 0.0000 4130.2117 -771.2387 314.2689 233.2008 -1051.6378 45355.2473 -1106.7508 -952.3054 ENERGY: 11350 1350.2588 1883.7040 660.6221 26.9722 -8726.3429 -40.8917 0.0000 0.0000 4062.0372 -783.6404 309.0814 1143.7418 176.5212 45405.6797 -506.1979 -350.4246 ENERGY: 11360 1379.2278 1894.1061 670.6108 25.5236 -8793.2265 -41.3526 0.0000 0.0000 4057.3010 -807.8098 308.7211 126.1348 -768.4323 45454.7873 -404.6278 -279.0439 ENERGY: 11370 1425.2318 1841.3902 673.0701 20.6631 -8778.0374 -4.2886 0.0000 0.0000 4007.0331 -814.9376 304.8962 308.6708 -278.8890 45372.0108 -714.1028 -612.3301 ENERGY: 11380 1413.4521 1750.0554 664.2956 21.4262 -8777.4779 40.7186 0.0000 0.0000 4088.9826 -798.5475 311.1317 1139.8629 235.7611 45191.5362 -48.0300 8.6906 ENERGY: 11390 1422.3869 1836.7659 673.4509 22.5458 -8831.4715 50.7504 0.0000 0.0000 4037.4492 -788.1224 307.2105 2149.1523 785.0742 45024.1285 504.3856 562.7429 TIMING: 11400 CPU: 1179.77, 0.0902433/step Wall: 1179.77, 0.0902433/step, 0.215581 hours remaining, 11104 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 11400 1405.5121 1801.0768 663.2117 19.7023 -8905.9595 89.2044 0.0000 0.0000 4130.5757 -796.6764 314.2966 2687.1726 870.6871 44887.7894 899.2507 1096.5690 WRITING COORDINATES TO DCD FILE AT STEP 11400 ENERGY: 11410 1410.0239 1829.1241 664.6835 23.6315 -8825.1640 45.3886 0.0000 0.0000 4042.8067 -809.5057 307.6182 2042.9773 362.8152 44965.0312 127.8003 348.5333 ENERGY: 11420 1438.6069 1771.7230 655.9975 22.3769 -8749.1101 -3.3457 0.0000 0.0000 4045.1015 -818.6501 307.7928 786.3776 -671.4465 45119.4282 -400.3481 -243.7811 ENERGY: 11430 1387.7122 1837.5473 652.4804 21.6189 -8777.1314 -37.2111 0.0000 0.0000 4089.4966 -825.4871 311.1708 1409.1956 71.4943 45185.8185 -527.0428 -369.2163 ENERGY: 11440 1382.3757 1858.9737 658.6624 26.6794 -8777.9945 -32.6992 0.0000 0.0000 4125.1915 -758.8109 313.8869 855.0208 -417.9103 45235.7276 -286.6294 -174.4769 ENERGY: 11450 1413.9787 1840.7240 646.9583 27.3914 -8747.8895 -0.9148 0.0000 0.0000 4077.9475 -741.8044 310.2921 588.4847 -533.6637 45231.4374 -661.7945 -513.2202 ENERGY: 11460 1436.3715 1801.6659 659.4905 22.6396 -8792.8109 19.6698 0.0000 0.0000 4100.6651 -752.3086 312.0206 955.4914 -320.7708 45165.7064 -576.3542 -498.0391 ENERGY: 11470 1410.4948 1885.2438 650.8416 23.0227 -8829.4800 14.8043 0.0000 0.0000 4099.2761 -745.7968 311.9150 1976.4769 555.0016 45126.5700 -32.1515 134.5113 ENERGY: 11480 1410.1650 1845.4514 665.2116 16.0152 -8845.6321 55.6759 0.0000 0.0000 4111.7972 -741.3158 312.8677 982.8057 -495.8516 45135.6822 -37.0047 125.3579 ENERGY: 11490 1425.2965 1851.3732 670.0374 20.4099 -8856.3086 69.4209 0.0000 0.0000 4096.5699 -723.2008 311.7090 627.7416 -369.2488 45072.8795 -761.9751 -565.8596 TIMING: 11500 CPU: 1188.79, 0.0902099/step Wall: 1188.79, 0.0902099/step, 0.212996 hours remaining, 11104 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 11500 1418.1858 1765.4871 668.3253 22.5523 -8836.5702 82.0229 0.0000 0.0000 4159.2205 -720.7764 316.4761 1803.1572 891.3095 44965.9338 465.6775 548.0823 WRITING COORDINATES TO DCD FILE AT STEP 11500 ENERGY: 11510 1433.2517 1832.1753 677.8216 21.9739 -8848.2233 47.4801 0.0000 0.0000 4091.0941 -744.4266 311.2924 179.8512 -785.5811 45045.9245 -59.3624 36.1148 ENERGY: 11520 1390.3983 1846.8961 661.1474 19.6918 -8886.5497 47.0667 0.0000 0.0000 4173.0932 -748.2562 317.5317 1432.3504 20.4727 44958.3994 -931.3334 -779.4419 ENERGY: 11530 1380.0127 1835.8688 675.9110 21.4116 -8836.2702 85.3683 0.0000 0.0000 4091.6520 -746.0458 311.3348 2272.3203 926.9096 44813.2239 513.8770 708.4687 ENERGY: 11540 1382.5702 1789.8973 663.9741 28.6514 -8854.7306 89.8294 0.0000 0.0000 4125.2149 -774.5933 313.8887 1880.1653 536.3548 44692.3263 471.1521 663.1050 ENERGY: 11550 1431.2801 1874.1911 669.2348 21.8438 -8895.4749 71.8481 0.0000 0.0000 4052.6317 -774.4452 308.3658 1300.3778 385.7486 44674.7672 198.6980 350.1527 ENERGY: 11560 1397.9767 1823.8826 669.0270 38.2320 -8839.2342 28.4877 0.0000 0.0000 4081.9130 -799.7152 310.5938 1785.2665 882.4457 44718.6484 848.5731 977.2195 ENERGY: 11570 1386.3202 1857.3984 665.2492 24.7237 -8799.8493 -18.2716 0.0000 0.0000 4071.5754 -812.8541 309.8072 44.9767 -650.0517 44870.6979 -77.2556 28.8301 ENERGY: 11580 1402.5688 1792.6711 672.4426 20.4468 -8747.6058 -33.4943 0.0000 0.0000 4083.6620 -809.3087 310.7269 1201.1634 213.5284 44984.5433 -770.3093 -661.2211 ENERGY: 11590 1408.7036 1838.6732 664.1687 20.8868 -8795.0603 -47.1145 0.0000 0.0000 4088.3463 -821.3961 311.0833 968.9734 -197.6752 44979.1713 316.9377 443.6608 TIMING: 11600 CPU: 1197.79, 0.090049/step Wall: 1197.79, 0.090049/step, 0.210114 hours remaining, 11104 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 11600 1436.7162 1808.4984 665.3095 26.1138 -8793.9228 -28.9791 0.0000 0.0000 4053.2666 -832.9973 308.4141 373.9647 -923.5583 44923.1504 -1286.8942 -1080.3973 WRITING COORDINATES TO DCD FILE AT STEP 11600 ENERGY: 11610 1398.6104 1798.7218 657.7564 24.8614 -8805.9848 35.8115 0.0000 0.0000 4062.7547 -827.4686 309.1360 2014.0227 1091.6971 44743.0580 104.4766 285.1591 ENERGY: 11620 1381.1388 1786.5899 659.0348 21.5037 -8857.4909 48.7132 0.0000 0.0000 4107.8041 -852.7064 312.5639 1160.9381 371.0817 44732.1672 948.1753 1121.0192 ENERGY: 11630 1432.5991 1824.6747 659.6092 21.2452 -8846.8630 7.7248 0.0000 0.0000 4074.7133 -826.2967 310.0460 -445.0489 -1066.9883 44822.1398 -710.7496 -600.7758 ENERGY: 11640 1458.7472 1813.9925 657.6563 21.8943 -8824.6253 20.7495 0.0000 0.0000 4057.2426 -794.3429 308.7166 1074.0638 461.4165 44792.5954 -346.7317 -263.1102 ENERGY: 11650 1436.4668 1819.3959 670.0392 28.4809 -8781.3744 23.4784 0.0000 0.0000 4023.8150 -779.6982 306.1731 1049.0206 372.3727 44749.7855 519.7875 602.9689 ENERGY: 11660 1406.1552 1857.6403 663.7056 24.2534 -8830.9312 -8.1896 0.0000 0.0000 4106.4402 -780.9261 312.4601 494.6544 -513.7750 44754.7359 -303.7726 -166.0350 ENERGY: 11670 1411.3792 1815.2774 666.3481 24.2776 -8813.0004 -19.6474 0.0000 0.0000 4092.2958 -823.0698 311.3838 963.9752 -22.2507 44676.4229 -570.5591 -396.5841 ENERGY: 11680 1414.5884 1790.3377 677.7027 21.0943 -8808.6887 -2.1299 0.0000 0.0000 4053.7174 -853.3781 308.4484 1657.7040 626.3126 44571.1042 521.6023 698.6188 ENERGY: 11690 1443.9263 1810.0895 659.7176 27.1873 -8846.9378 -10.5097 0.0000 0.0000 4064.4370 -852.0898 309.2640 155.8648 -703.5604 44591.4748 -353.8879 -216.8933 TIMING: 11700 CPU: 1206.77, 0.0897561/step Wall: 1206.77, 0.0897562/step, 0.206938 hours remaining, 11104 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 11700 1399.5297 1794.0830 665.2705 27.5805 -8806.5102 -39.5194 0.0000 0.0000 4085.6853 -873.8806 310.8808 299.4229 -694.5143 44598.4521 -942.6798 -811.9722 WRITING COORDINATES TO DCD FILE AT STEP 11700 ENERGY: 11710 1375.3989 1819.0069 663.1788 24.6035 -8781.9493 -39.7600 0.0000 0.0000 4090.3410 -849.1802 311.2351 1320.4281 355.4196 44542.5735 -179.7459 -30.7185 ENERGY: 11720 1406.3181 1791.7714 654.8000 22.6455 -8759.3380 -35.6128 0.0000 0.0000 4105.0751 -814.3407 312.3562 1315.1263 334.4698 44529.7817 411.6073 546.2251 ENERGY: 11730 1449.5399 1800.5657 671.3680 23.6634 -8840.2847 -23.0447 0.0000 0.0000 4083.1743 -835.0183 310.6898 1309.9180 402.4841 44559.6501 106.8238 274.8216 ENERGY: 11740 1428.4434 1771.6391 679.0014 24.0584 -8771.6997 -15.3818 0.0000 0.0000 4045.7793 -838.1599 307.8444 123.1952 -935.4097 44634.6385 -468.9573 -311.6899 ENERGY: 11750 1425.6792 1808.3596 677.3114 26.7387 -8837.0602 -1.2868 0.0000 0.0000 4060.4825 -839.7757 308.9631 1398.7405 302.9213 44611.1822 -577.5921 -401.2641 ENERGY: 11760 1394.5825 1785.5168 668.3653 29.0144 -8809.6343 -17.8905 0.0000 0.0000 4128.9257 -821.1201 314.1710 1001.8769 132.4628 44678.3597 399.3840 611.3004 ENERGY: 11770 1426.5043 1794.6279 671.4326 21.0942 -8756.6494 -67.1509 0.0000 0.0000 4107.3417 -802.7996 312.5287 -53.0879 -696.8929 44812.2648 -519.0797 -393.6613 ENERGY: 11780 1457.3362 1791.8053 668.7167 26.0271 -8733.9304 -86.5323 0.0000 0.0000 4077.7471 -798.8303 310.2768 -744.1947 -1293.9261 44922.4277 -1410.9540 -1325.0904 ENERGY: 11790 1425.2655 1840.0394 659.2703 17.9760 -8754.2268 -66.5036 0.0000 0.0000 4095.1660 -783.0133 311.6022 525.1390 -176.8304 44880.8702 -641.0720 -517.3703 TIMING: 11800 CPU: 1215.72, 0.0895435/step Wall: 1215.72, 0.0895435/step, 0.20396 hours remaining, 11104 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 11800 1410.6209 1833.4230 672.2127 29.8396 -8773.6706 -27.2663 0.0000 0.0000 4076.8690 -777.9718 310.2100 8.0537 -878.3191 44814.1923 -872.6462 -737.9943 WRITING COORDINATES TO DCD FILE AT STEP 11800 ENERGY: 11810 1382.1940 1803.9509 657.9268 19.3896 -8793.1647 -11.4078 0.0000 0.0000 4136.4131 -804.6981 314.7407 1601.2064 725.3475 44684.9955 -124.0403 41.0237 ENERGY: 11820 1420.5330 1791.1512 665.4378 21.1687 -8811.0461 -6.9742 0.0000 0.0000 4081.8725 -837.8571 310.5907 1081.0468 185.6454 44678.9130 398.5524 544.9142 ENERGY: 11830 1413.9884 1758.1735 657.2724 17.3867 -8749.9236 -12.8286 0.0000 0.0000 4054.4332 -861.4979 308.5029 377.2255 -644.5946 44731.6514 -494.6803 -348.6311 ENERGY: 11840 1374.1581 1797.1154 656.6937 21.8993 -8784.5832 -25.1634 0.0000 0.0000 4094.8924 -864.9878 311.5814 2198.8479 908.0362 44667.9328 152.1900 285.6492 ENERGY: 11850 1359.7213 1806.9237 661.1320 19.5204 -8783.4253 -27.3130 0.0000 0.0000 4089.9037 -873.5372 311.2018 1043.2214 -248.0434 44747.3632 331.1874 529.4441 ENERGY: 11860 1397.4364 1784.1727 649.2494 19.3974 -8780.3267 -36.3388 0.0000 0.0000 4109.5849 -856.8246 312.6994 1355.3464 125.2478 44752.2458 -561.5900 -408.4324 ENERGY: 11870 1413.4297 1808.2227 650.4039 22.6493 -8741.3118 -41.4548 0.0000 0.0000 4013.5710 -874.4899 305.3936 1519.4686 595.1432 44731.3226 411.3535 602.9376 ENERGY: 11880 1423.0989 1813.4775 664.6772 18.2945 -8781.6085 -43.0040 0.0000 0.0000 4037.9208 -867.1435 307.2464 13.6761 -703.1196 44721.6667 -578.9872 -440.7199 ENERGY: 11890 1414.0617 1786.5254 667.1625 24.4841 -8790.8573 -36.9341 0.0000 0.0000 4078.4972 -857.0606 310.3339 178.7815 -125.1669 44533.6824 -365.7673 -296.0853 TIMING: 11900 CPU: 1224.64, 0.0891669/step Wall: 1224.64, 0.0891669/step, 0.200625 hours remaining, 11104 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 11900 1402.0716 1786.9468 659.9197 21.4468 -8852.2467 19.3915 0.0000 0.0000 4069.0151 -893.4551 309.6124 1688.9328 1163.1807 44283.0571 762.5586 853.2174 WRITING COORDINATES TO DCD FILE AT STEP 11900 ENERGY: 11910 1416.3266 1778.3583 666.6619 22.6274 -8894.3821 26.4647 0.0000 0.0000 4077.0780 -906.8652 310.2259 812.4517 -101.2951 44230.6906 345.2519 465.8978 ENERGY: 11920 1404.4190 1808.7373 677.0121 22.2626 -8901.2829 15.7809 0.0000 0.0000 4058.5921 -914.4787 308.8193 1714.8406 444.6205 44175.9476 -89.9927 80.6709 ENERGY: 11930 1435.4094 1810.2101 658.9401 20.8024 -8901.7673 -1.9706 0.0000 0.0000 4072.3633 -906.0126 309.8672 2273.9674 1135.6983 44196.9187 490.7097 719.4948 ENERGY: 11940 1417.7549 1828.4763 666.6582 21.1681 -8800.5083 -59.4260 0.0000 0.0000 4016.1740 -909.7027 305.5917 348.4515 -361.1458 44396.4348 429.7771 655.2019 ENERGY: 11950 1385.1030 1805.8261 680.7026 24.5638 -8791.9850 -74.1865 0.0000 0.0000 4063.7931 -906.1829 309.2150 -1214.4599 -1473.0383 44511.2842 -1462.7299 -1340.9656 ENERGY: 11960 1366.0769 1804.5662 675.3932 28.0018 -8800.2497 -61.1356 0.0000 0.0000 4102.1507 -885.1965 312.1337 998.5687 902.9775 44448.6687 -244.5564 -187.6756 ENERGY: 11970 1407.3819 1777.5424 678.1133 23.4855 -8851.6879 -19.5079 0.0000 0.0000 4099.5735 -885.0992 311.9376 315.5465 60.1916 44514.4304 554.0808 618.5193 ENERGY: 11980 1398.2789 1815.6522 678.3144 31.1161 -8824.6788 -7.8833 0.0000 0.0000 4022.1015 -887.0990 306.0427 335.1202 -407.5216 44565.9527 -565.9534 -504.5562 ENERGY: 11990 1369.6419 1773.1056 679.0554 26.9692 -8820.2338 19.6037 0.0000 0.0000 4052.3701 -899.4879 308.3459 2017.8720 765.5895 44549.6987 47.4451 210.0317 TIMING: 12000 CPU: 1233.73, 0.0908525/step Wall: 1233.73, 0.0908525/step, 0.201894 hours remaining, 11104 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 12000 1395.9782 1797.7986 679.6314 32.5142 -8904.3941 -13.8784 0.0000 0.0000 4062.5700 -949.7803 309.1220 804.4104 -848.8017 44625.9079 -166.1240 32.4919 WRITING COORDINATES TO DCD FILE AT STEP 12000 ENERGY: 12010 1400.0085 1794.3281 675.7599 26.2669 -8876.7758 -20.7507 0.0000 0.0000 4037.2029 -963.9602 307.1918 1523.5800 48.8972 44620.2482 -734.3448 -512.6068 ENERGY: 12020 1412.6074 1727.7245 676.1713 31.9584 -8776.6702 -42.6625 0.0000 0.0000 4002.5755 -968.2956 304.5570 982.5701 -94.3235 44606.4030 177.3894 364.0050 ENERGY: 12030 1415.9247 1728.2681 682.6532 27.0268 -8763.4369 -52.9291 0.0000 0.0000 3994.5097 -967.9834 303.9433 664.8822 -162.1112 44598.1461 -361.4949 -262.8677 ENERGY: 12040 1378.2895 1784.4051 695.9696 23.6638 -8839.0343 -34.3451 0.0000 0.0000 4031.3347 -959.7167 306.7453 1111.8156 203.5247 44508.7780 -137.2172 -18.0216 ENERGY: 12050 1389.5976 1798.3849 686.3225 23.6058 -8845.5498 6.4688 0.0000 0.0000 3993.5498 -947.6203 303.8702 2024.3893 967.1175 44395.5685 547.7273 698.7785 ENERGY: 12060 1413.3901 1745.7441 682.4871 28.1310 -8813.3402 -12.2865 0.0000 0.0000 4033.4076 -922.4669 306.9030 170.5709 -900.3771 44422.4811 -69.3805 55.8396 ENERGY: 12070 1396.2310 1792.3090 670.0026 25.6486 -8769.1598 -29.0258 0.0000 0.0000 4006.9195 -907.0749 304.8875 656.6300 -379.1292 44405.0220 -854.6704 -743.6235 ENERGY: 12080 1376.3865 1781.3815 688.6688 28.4482 -8803.3007 -17.6880 0.0000 0.0000 4023.6285 -922.4752 306.1589 2256.6766 914.3122 44360.1775 439.1233 546.6560 ENERGY: 12090 1397.7644 1804.2599 692.4344 26.2799 -8765.5954 -57.1585 0.0000 0.0000 3987.6083 -914.4072 303.4181 717.8594 -584.1051 44479.1492 107.6759 262.0501 TIMING: 12100 CPU: 1242.85, 0.0912663/step Wall: 1242.85, 0.0912663/step, 0.200279 hours remaining, 11104 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 12100 1386.8739 1736.3372 682.1753 29.7521 -8699.2449 -62.7660 0.0000 0.0000 4048.8881 -877.9843 308.0809 794.6587 -448.1797 44543.7828 -1070.8708 -932.6505 WRITING COORDINATES TO DCD FILE AT STEP 12100 ENERGY: 12110 1387.6635 1793.7936 682.8312 25.8799 -8724.5276 -40.1341 0.0000 0.0000 4017.8742 -856.6192 305.7211 812.8470 -301.9639 44486.6785 -252.3605 -118.1872 ENERGY: 12120 1391.4839 1824.3247 679.0496 25.0546 -8765.3388 -63.6289 0.0000 0.0000 4060.6211 -848.4338 308.9737 1062.7351 -22.6958 44388.9079 -632.0782 -462.9802 ENERGY: 12130 1401.5524 1824.5781 666.0574 31.0700 -8776.3265 -40.4642 0.0000 0.0000 4080.8052 -812.7277 310.5095 1275.8953 373.6390 44300.5375 283.5791 451.2013 ENERGY: 12140 1418.0437 1727.1410 673.2760 26.5146 -8767.1951 -17.8635 0.0000 0.0000 4118.5191 -821.5641 313.3792 684.2815 125.7009 44282.5945 -219.5930 -49.2516 ENERGY: 12150 1448.8659 1766.8799 696.9030 26.4316 -8804.2784 -36.5959 0.0000 0.0000 4095.7250 -806.0690 311.6448 628.8775 212.7162 44215.6237 63.0313 181.8493 ENERGY: 12160 1437.3942 1783.9320 678.2230 24.7772 -8774.6674 -46.5437 0.0000 0.0000 4070.6676 -826.2170 309.7381 509.5261 42.5377 44266.1212 150.2427 267.2098 ENERGY: 12170 1417.8144 1812.1458 682.8888 23.6132 -8783.4404 -59.7143 0.0000 0.0000 4089.9110 -816.7814 311.2024 -171.0976 -816.2501 44354.5015 -398.0573 -294.8200 ENERGY: 12180 1440.8520 1816.0349 668.9562 25.3461 -8790.4038 -22.4976 0.0000 0.0000 4024.9758 -836.7363 306.2614 1394.5161 538.2572 44387.9099 -376.1566 -250.0444 ENERGY: 12190 1459.3832 1798.8211 661.5945 20.8212 -8781.6100 -53.5324 0.0000 0.0000 4054.8255 -839.6970 308.5327 1010.4935 -79.1516 44483.9277 231.9333 396.5788 Load balancing step 7 starting at 1268.854104 in 0 Info: Load balance cycle 7 using RefineOnly Info: numComputes: 401 Info: Balancing from 0 = 1.02 to 12=1.14 dCurOverload=1.13957 max=8.49445 avg=7.45409 Info: Refinement at overLoad=1.02 Info: min = 6.90932 processor 6 Info: max = 7.5944 processor 2 Info: total = 59.6328 average = 7.45409 TIMING: 12200 CPU: 1252.09, 0.0923669/step Wall: 1252.09, 0.0923669/step, 0.200128 hours remaining, 11104 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 12200 1436.5740 1868.6584 657.1446 23.5685 -8780.4602 -67.2371 0.0000 0.0000 4033.5553 -828.1966 306.9142 377.4647 -931.3294 44574.0346 -992.1702 -845.9896 WRITING COORDINATES TO DCD FILE AT STEP 12200 ENERGY: 12210 1423.6147 1830.5807 660.4498 26.1727 -8771.7875 -39.2537 0.0000 0.0000 4026.7202 -843.5032 306.3942 1864.3105 756.7161 44472.5288 -374.6640 -146.2834 ENERGY: 12220 1437.5418 1781.6359 667.6641 25.0854 -8787.7127 -40.9039 0.0000 0.0000 4074.2063 -842.4831 310.0074 820.9684 163.7649 44416.8866 908.0410 1095.6271 ENERGY: 12230 1438.3633 1744.1334 666.1672 27.0866 -8820.1168 -6.3824 0.0000 0.0000 4105.8137 -844.9351 312.4124 -244.1871 -539.4387 44417.8999 -481.5841 -396.0982 ENERGY: 12240 1433.3264 1854.8134 681.5489 33.5377 -8839.1956 7.0463 0.0000 0.0000 3953.1262 -875.7967 300.7944 1135.8474 798.0271 44369.2264 104.7652 185.2437 ENERGY: 12250 1415.6479 1751.9254 677.9126 30.8389 -8819.3027 -4.1076 0.0000 0.0000 4057.0009 -890.0845 308.6982 1193.0103 704.6799 44433.5400 882.5799 992.7613 ENERGY: 12260 1411.2127 1791.2897 674.6478 26.4383 -8789.9743 -48.8996 0.0000 0.0000 4073.9456 -861.3398 309.9876 -130.8799 -717.9812 44576.7328 -671.6139 -560.7367 ENERGY: 12270 1444.5282 1805.1085 662.6216 23.0061 -8804.4136 -65.5778 0.0000 0.0000 4099.8240 -834.9030 311.9566 912.1841 -40.5835 44558.6774 -285.3881 -194.6217 ENERGY: 12280 1411.7117 1825.0112 673.6776 20.2855 -8826.6227 -17.6783 0.0000 0.0000 4065.2718 -848.3432 309.3276 1074.7788 -58.9668 44494.6902 -447.4606 -257.2335 ENERGY: 12290 1413.1413 1772.3518 671.6069 28.2256 -8803.8412 0.7750 0.0000 0.0000 4055.2475 -862.4931 308.5648 2041.8431 778.7419 44491.2497 303.8813 494.1327 TIMING: 12300 CPU: 1261.2, 0.0911254/step Wall: 1261.2, 0.0911254/step, 0.194907 hours remaining, 11104 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 12300 1442.8658 1751.7194 662.2337 29.9447 -8760.3259 -16.7019 0.0000 0.0000 4063.3309 -826.9331 309.1799 425.2821 -582.6067 44583.9441 -128.6059 60.8797 WRITING COORDINATES TO DCD FILE AT STEP 12300 ENERGY: 12310 1443.9285 1761.6604 659.2594 29.6109 -8829.5292 -15.8506 0.0000 0.0000 4119.4440 -831.4765 313.4495 796.9949 -96.9153 44586.4980 -519.9221 -349.0798 ENERGY: 12320 1394.1949 1834.4487 664.1138 26.5842 -8812.4253 -17.0396 0.0000 0.0000 4062.5730 -847.5503 309.1222 832.4970 217.1957 44590.9290 228.9519 367.7404 ENERGY: 12330 1450.4598 1770.9008 673.0531 27.7370 -8788.7783 -14.9270 0.0000 0.0000 4026.9115 -854.6431 306.4087 -222.9134 -461.3781 44635.2277 -390.8607 -216.5126 ENERGY: 12340 1460.4505 1795.2163 675.8709 22.2386 -8773.2290 -58.2007 0.0000 0.0000 4013.9677 -863.6858 305.4238 -667.8291 -754.1555 44616.4919 -720.9677 -667.2433 ENERGY: 12350 1444.7519 1775.6682 670.0342 25.6335 -8817.9289 -40.8083 0.0000 0.0000 4056.6768 -885.9727 308.6736 188.8112 -33.4686 44522.7656 -445.8781 -339.7642 ENERGY: 12360 1427.6588 1781.7680 670.3187 24.4858 -8862.7581 -11.5718 0.0000 0.0000 4072.2667 -897.8318 309.8598 790.3187 230.1002 44360.5908 291.4520 396.8194 ENERGY: 12370 1473.3124 1746.2165 675.7179 26.7694 -8867.4367 11.2777 0.0000 0.0000 4059.6348 -874.5080 308.8986 745.9231 -9.0537 44284.7790 -305.3948 -160.7866 ENERGY: 12380 1459.8092 1833.2456 690.7167 24.5545 -8929.0928 32.2334 0.0000 0.0000 3995.8265 -892.7069 304.0435 1905.2471 808.4710 44245.7628 573.8121 755.9115 ENERGY: 12390 1432.2465 1763.0784 672.1801 29.9993 -8884.7928 37.6968 0.0000 0.0000 4061.4968 -888.0950 309.0403 1042.4720 -26.7218 44338.7932 215.1232 408.8648 TIMING: 12400 CPU: 1270.32, 0.0911697/step Wall: 1270.32, 0.0911697/step, 0.192469 hours remaining, 11104 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 12400 1404.1211 1790.0733 676.2223 29.2512 -8836.5167 -8.9999 0.0000 0.0000 4041.8245 -904.0242 307.5435 775.5048 46.4280 44422.7275 -301.1508 -95.8005 WRITING COORDINATES TO DCD FILE AT STEP 12400 ENERGY: 12410 1456.2559 1787.6321 671.0708 29.4112 -8804.2900 -52.6468 0.0000 0.0000 4040.8550 -871.7117 307.4697 589.8799 231.8723 44405.4088 184.9276 306.3854 ENERGY: 12420 1443.6589 1781.5849 666.8896 32.2765 -8797.2771 -34.7779 0.0000 0.0000 4011.6545 -895.9905 305.2478 -193.9716 -421.7354 44406.4630 -454.9649 -322.7729 ENERGY: 12430 1436.3001 1803.2172 668.5864 23.0109 -8846.9530 -6.4027 0.0000 0.0000 4060.0733 -862.1676 308.9320 259.4823 -92.3701 44303.1795 -230.0152 -134.0606 ENERGY: 12440 1428.4537 1799.1549 683.4283 23.8330 -8846.4595 45.1227 0.0000 0.0000 4023.5858 -842.8810 306.1557 721.7675 317.7048 44181.7509 -52.5276 87.2448 ENERGY: 12450 1476.4177 1779.6718 677.7377 22.1667 -8857.3423 33.4171 0.0000 0.0000 4043.2961 -824.6352 307.6554 1399.2439 819.0236 44162.5333 581.7741 699.1882 ENERGY: 12460 1439.2556 1813.0250 672.0608 22.9460 -8805.6062 -22.4501 0.0000 0.0000 4032.8861 -847.8829 306.8633 692.3551 -290.2253 44262.3445 202.8837 324.4276 ENERGY: 12470 1409.2379 1868.8745 675.9531 27.6439 -8839.5788 2.6377 0.0000 0.0000 4030.3541 -824.8777 306.6707 596.2283 -325.8333 44275.5855 -604.4930 -345.5562 ENERGY: 12480 1421.5701 1786.1776 669.0734 27.9674 -8821.6624 11.4598 0.0000 0.0000 4067.4175 -837.9966 309.4908 678.1466 104.7935 44272.1179 -265.6438 -63.9303 ENERGY: 12490 1437.3273 1755.9633 683.3915 25.6601 -8813.8997 3.5920 0.0000 0.0000 4075.5798 -832.3856 310.1119 359.0473 127.2275 44281.1469 73.4507 165.8772 TIMING: 12500 CPU: 1279.61, 0.0928681/step Wall: 1279.61, 0.0928681/step, 0.193475 hours remaining, 11104 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 12500 1430.6534 1806.8927 678.8111 23.8532 -8848.9005 -13.6337 0.0000 0.0000 4100.2925 -822.0313 311.9923 -90.0782 -566.9990 44307.1628 -143.1965 -75.3878 WRITING COORDINATES TO DCD FILE AT STEP 12500 ENERGY: 12510 1407.7778 1851.9528 681.5859 22.6021 -8847.8369 -18.1897 0.0000 0.0000 4091.4354 -810.6726 311.3184 346.4793 -224.8759 44231.0054 -657.8887 -534.3350 ENERGY: 12520 1376.0854 1811.2487 679.5367 25.5148 -8799.4398 11.6235 0.0000 0.0000 4085.9986 -809.4320 310.9047 1620.9625 917.7661 44030.4133 734.8257 897.3480 ENERGY: 12530 1390.0123 1824.9083 678.8692 28.4088 -8836.2267 0.0280 0.0000 0.0000 4079.0258 -834.9744 310.3741 71.9687 -735.3594 44024.8115 -249.0499 -115.7308 ENERGY: 12540 1410.6524 1824.5847 677.8823 32.6546 -8885.3824 52.9043 0.0000 0.0000 4019.2910 -867.4131 305.8289 2447.6820 1600.4340 43915.2843 110.8456 331.5452 ENERGY: 12550 1384.6631 1779.3620 683.1315 26.7946 -8879.6249 27.8839 0.0000 0.0000 4097.7004 -880.0895 311.7951 1327.5901 908.2830 43976.9737 1356.8125 1574.7375 ENERGY: 12560 1415.0836 1787.4157 673.0884 24.0437 -8797.6946 -58.6209 0.0000 0.0000 4057.7291 -898.9551 308.7536 -1721.8011 -1661.1210 44198.2367 -954.4848 -851.6727 ENERGY: 12570 1420.1218 1789.9324 679.2665 16.2415 -8763.5410 -64.3930 0.0000 0.0000 4015.2595 -907.1124 305.5221 -254.8740 -166.1169 44162.3222 -808.7216 -749.6360 ENERGY: 12580 1398.9282 1768.7428 686.0235 27.4117 -8794.0885 -78.0014 0.0000 0.0000 4067.1095 -923.8741 309.4674 -19.0636 -204.4354 44098.2431 149.3232 239.2652 ENERGY: 12590 1452.8743 1804.4430 666.7010 19.7272 -8795.9664 -80.2118 0.0000 0.0000 4040.8578 -891.5748 307.4699 -349.8387 -620.5249 44038.3043 -688.8189 -547.0109 TIMING: 12600 CPU: 1288.81, 0.0920475/step Wall: 1288.81, 0.0920474/step, 0.189209 hours remaining, 11104 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 12600 1430.7650 1771.5486 663.1245 24.3433 -8790.5927 -8.0350 0.0000 0.0000 4027.1969 -881.6495 306.4304 1013.0491 719.7801 43863.7031 176.6791 326.6853 WRITING COORDINATES TO DCD FILE AT STEP 12600 ENERGY: 12610 1422.2693 1732.1836 673.2583 23.9258 -8813.1229 -9.0808 0.0000 0.0000 4097.0579 -873.5089 311.7462 413.8812 -18.8584 43826.6312 226.0714 383.8542 ENERGY: 12620 1433.0921 1790.5462 653.4603 22.2368 -8878.0727 -36.5440 0.0000 0.0000 4132.1868 -883.0946 314.4191 491.2934 95.4992 43824.3132 -243.1274 -59.1086 ENERGY: 12630 1431.0162 1778.9123 650.2443 23.4065 -8783.2052 -52.1671 0.0000 0.0000 4064.7914 -887.0016 309.2910 275.2520 96.4158 43859.7225 78.8284 267.3040 ENERGY: 12640 1448.1383 1787.1299 654.4059 23.4637 -8739.1143 -81.5511 0.0000 0.0000 3989.6203 -917.9073 303.5712 -206.5561 -77.7381 43958.1552 -362.8914 -224.9347 ENERGY: 12650 1423.9223 1800.3097 650.7383 22.0470 -8761.4601 -67.8762 0.0000 0.0000 4012.0209 -920.2981 305.2757 -262.4429 -137.4891 44008.6632 -107.9079 32.3992 ENERGY: 12660 1389.6086 1878.3670 656.1873 22.3540 -8740.8638 -102.0403 0.0000 0.0000 4026.5619 -869.8254 306.3821 -178.5152 62.8835 44053.6697 -383.2619 -205.8382 ENERGY: 12670 1426.3602 1783.6978 668.7426 23.4783 -8757.5577 -65.9766 0.0000 0.0000 4089.8422 -831.4133 311.1971 -1122.6062 -434.3774 44054.6268 -220.2814 -87.5181 ENERGY: 12680 1464.6812 1801.4687 657.9313 21.6512 -8784.9571 -0.6528 0.0000 0.0000 4007.3928 -832.4847 304.9235 -408.8098 495.2362 43915.5572 -272.0344 -232.9628 ENERGY: 12690 1429.3533 1776.2433 661.1815 20.9190 -8815.2660 -4.5117 0.0000 0.0000 4093.2517 -838.8289 311.4566 205.5778 645.7543 43853.3468 914.2937 909.0615 TIMING: 12700 CPU: 1297.98, 0.0916666/step Wall: 1297.98, 0.0916666/step, 0.18588 hours remaining, 11104 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 12700 1340.1546 1842.6119 658.5533 18.1590 -8788.5904 -41.5820 0.0000 0.0000 4103.2581 -867.4355 312.2179 -163.4286 -679.2603 43931.7588 -422.7541 -277.4363 WRITING COORDINATES TO DCD FILE AT STEP 12700 ENERGY: 12710 1342.8570 1838.0040 671.1312 23.6432 -8807.7317 -42.8624 0.0000 0.0000 4113.2370 -861.7217 312.9772 1767.2979 800.4322 43867.6311 -100.1257 148.3979 ENERGY: 12720 1421.8016 1802.4589 684.3904 20.9615 -8762.2500 -34.9396 0.0000 0.0000 4027.4507 -840.1264 306.4497 211.4269 -521.9987 43884.6740 129.4760 421.4195 ENERGY: 12730 1432.5260 1803.0386 681.0527 26.7896 -8832.9825 2.6640 0.0000 0.0000 4069.8488 -817.0627 309.6758 216.9128 -238.6906 43847.9934 -821.8387 -609.5773 ENERGY: 12740 1410.2539 1840.4715 693.2146 25.6354 -8835.7536 -31.8661 0.0000 0.0000 4100.4240 -797.6203 312.0023 -164.4827 -60.2938 43802.0368 207.8278 364.2503 ENERGY: 12750 1404.4123 1799.4535 685.6079 23.3416 -8836.9249 -46.2154 0.0000 0.0000 4170.2100 -800.1150 317.3123 -862.9290 -222.7837 43830.7114 -442.7949 -279.8807 ENERGY: 12760 1434.1161 1778.2644 676.1885 20.5821 -8792.0010 -36.1226 0.0000 0.0000 4089.8370 -829.1356 311.1967 -1164.8220 -321.3692 43853.7195 36.0012 44.0108 ENERGY: 12770 1440.0431 1831.3837 668.3911 28.9795 -8809.4453 -39.2246 0.0000 0.0000 4036.5963 -843.2762 307.1456 -40.9279 517.0901 43840.6559 -7.7585 28.7376 ENERGY: 12780 1438.9676 1809.2064 664.1357 20.1735 -8825.8988 -25.2391 0.0000 0.0000 4051.1119 -867.5428 308.2501 -128.8668 -360.3956 43843.5225 267.1240 330.0773 ENERGY: 12790 1388.0564 1809.3430 668.1021 22.5871 -8794.9636 -3.0784 0.0000 0.0000 4065.2888 -844.6648 309.3289 949.4632 65.0016 43811.8729 -524.3172 -352.6142 TIMING: 12800 CPU: 1307.17, 0.0919146/step Wall: 1307.17, 0.0919146/step, 0.183829 hours remaining, 11104 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 12800 1404.8452 1786.8518 662.9348 24.8055 -8839.0421 31.5199 0.0000 0.0000 4105.3063 -822.7786 312.3738 2015.9590 746.0469 43767.4938 479.2780 698.9754 WRITING COORDINATES TO DCD FILE AT STEP 12800 ENERGY: 12810 1438.3468 1786.8065 686.2573 24.1720 -8844.3385 -6.0486 0.0000 0.0000 4096.7757 -818.0288 311.7247 1152.3292 -39.3846 43822.2180 162.5604 394.2898 ENERGY: 12820 1439.1383 1766.2644 691.0641 27.8123 -8778.8724 -59.5541 0.0000 0.0000 4106.9076 -807.2399 312.4956 419.2743 -406.2886 43938.1595 -364.5066 -138.5035 ENERGY: 12830 1385.5261 1795.0167 686.0996 23.1310 -8803.3303 -62.8384 0.0000 0.0000 4174.6892 -801.7060 317.6532 439.0245 78.9427 43968.3448 -191.6201 -21.8113 ENERGY: 12840 1401.9263 1836.9865 696.2317 20.4380 -8775.3500 -53.1792 0.0000 0.0000 4069.2922 -803.6545 309.6335 267.9455 188.6898 43972.7195 -118.3511 2.8067 ENERGY: 12850 1398.3643 1858.0200 703.2633 21.2390 -8803.4518 -49.9064 0.0000 0.0000 4062.7077 -809.7639 309.1325 67.0920 121.2900 44011.9080 395.9135 502.6921 ENERGY: 12860 1391.2471 1810.3738 703.6850 20.3616 -8794.1290 -77.9040 0.0000 0.0000 4132.6026 -813.7629 314.4508 -1106.1543 -1032.7259 44099.8192 -1073.3319 -993.8919 ENERGY: 12870 1403.4051 1838.3316 690.8516 26.6379 -8752.6656 -79.1578 0.0000 0.0000 4077.6505 -794.9468 310.2695 -96.9879 -152.9424 44059.7627 -373.0518 -313.6782 ENERGY: 12880 1401.0124 1778.6465 676.4029 24.3170 -8781.3426 -67.4385 0.0000 0.0000 4182.3709 -786.0315 318.2377 1259.2779 741.7326 43922.8462 235.5603 334.8020 ENERGY: 12890 1380.8517 1845.6513 684.7033 25.4210 -8813.4418 -41.7052 0.0000 0.0000 4112.2386 -806.2812 312.9013 663.1471 -141.2513 43931.8923 311.6875 479.6330 TIMING: 12900 CPU: 1316.27, 0.0909655/step Wall: 1316.27, 0.0909655/step, 0.179404 hours remaining, 11104 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 12900 1387.7417 1806.4475 683.8423 17.1008 -8739.1203 -79.3426 0.0000 0.0000 4099.3598 -823.9708 311.9213 716.1171 -221.4740 44009.7536 -610.1550 -411.3105 WRITING COORDINATES TO DCD FILE AT STEP 12900 ENERGY: 12910 1403.8584 1823.1953 686.3992 24.1418 -8757.3220 -72.2132 0.0000 0.0000 4071.3099 -820.6306 309.7870 1084.0677 421.1228 44070.5315 92.5553 313.8656 ENERGY: 12920 1404.2460 1744.6163 679.3400 22.4946 -8719.4336 -143.2587 0.0000 0.0000 4214.4156 -797.5797 320.6759 -567.5105 -923.6383 44251.0523 -356.8734 -145.4963 ENERGY: 12930 1440.9481 1834.2739 675.5902 20.0955 -8721.2306 -163.1941 0.0000 0.0000 4134.5866 -778.9302 314.6017 -1961.3259 -1732.6101 44237.1371 -1515.3610 -1362.3013 ENERGY: 12940 1419.8135 1848.9712 698.4238 24.1496 -8745.9939 -86.2645 0.0000 0.0000 4028.6658 -812.2344 306.5422 -354.1153 122.8108 44006.0962 -983.9366 -859.7408 ENERGY: 12950 1408.4986 1807.6137 689.7826 18.3548 -8822.7884 -31.9196 0.0000 0.0000 4088.7864 -841.6719 311.1168 -1160.0323 -343.9288 43855.8356 -85.0966 -21.2132 ENERGY: 12960 1382.0032 1850.3849 672.0518 22.7557 -8858.1630 -3.3014 0.0000 0.0000 4118.4817 -815.7872 313.3763 423.3876 890.1759 43699.3139 375.7568 443.1540 ENERGY: 12970 1385.0793 1840.7551 673.9699 27.2793 -8843.3957 -14.4705 0.0000 0.0000 4120.9604 -809.8222 313.5649 321.9087 529.1161 43740.7317 551.1622 684.5481 ENERGY: 12980 1434.3542 1773.1503 683.5044 25.1375 -8779.6595 -56.9902 0.0000 0.0000 4106.7903 -813.7129 312.4867 -132.1955 -237.8219 43916.2263 5.5330 107.0859 ENERGY: 12990 1416.7362 1834.6601 681.1347 25.8002 -8774.0470 -80.2024 0.0000 0.0000 4099.7186 -796.1996 311.9486 -333.6366 -763.1693 43985.8970 -637.4146 -477.2068 TIMING: 13000 CPU: 1325.46, 0.0919417/step Wall: 1325.46, 0.0919417/step, 0.178776 hours remaining, 11104 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 13000 1379.1361 1814.4435 677.0574 21.1373 -8763.9264 -67.8107 0.0000 0.0000 4138.6739 -801.2889 314.9127 797.6559 185.9279 43942.1872 -557.5034 -310.9915 WRITING COORDINATES TO DCD FILE AT STEP 13000 ENERGY: 13010 1398.8015 1810.4009 680.5290 25.9461 -8784.9465 -81.1970 0.0000 0.0000 4167.4707 -782.9952 317.1039 -191.7894 -435.5714 43965.1219 -269.2606 -51.2794 ENERGY: 13020 1420.6263 1802.0299 677.3922 28.3450 -8763.5216 -51.6333 0.0000 0.0000 4119.1572 -767.6044 313.4277 47.9290 296.4252 43954.5900 -69.5161 145.6399 ENERGY: 13030 1409.8576 1845.2522 661.1912 25.6334 -8786.0768 -57.5495 0.0000 0.0000 4127.3952 -774.2966 314.0545 -1500.4616 -821.6589 43977.8922 -362.6124 -266.8596 ENERGY: 13040 1415.2388 1804.0622 673.0508 28.8623 -8811.6549 -16.6272 0.0000 0.0000 4119.3691 -787.6989 313.4438 -59.8658 583.3727 43935.7154 -360.3705 -264.2692 ENERGY: 13050 1417.5431 1827.8831 682.1586 20.8572 -8849.7439 -46.0041 0.0000 0.0000 4170.8142 -776.4918 317.3583 -790.7605 -237.7227 43939.9797 482.2460 590.7755 ENERGY: 13060 1410.3147 1859.3308 685.2460 28.2678 -8841.1561 -34.6464 0.0000 0.0000 4112.8028 -779.8404 312.9442 -840.6569 -459.4656 43858.9136 -946.8492 -799.9475 ENERGY: 13070 1410.6065 1818.2764 684.8862 29.6230 -8851.1228 5.5705 0.0000 0.0000 4134.6661 -767.4939 314.6078 713.5117 1079.1644 43728.7002 347.0564 498.0893 ENERGY: 13080 1435.0313 1810.5659 673.5167 27.7520 -8829.1079 3.0582 0.0000 0.0000 4114.5170 -764.6669 313.0746 -42.3852 112.7590 43713.5545 761.6533 887.3967 ENERGY: 13090 1445.9922 1845.7920 686.1804 24.3475 -8895.6424 -13.9886 0.0000 0.0000 4136.0190 -771.3001 314.7107 607.8582 587.1522 43691.1195 -123.7990 20.7592 TIMING: 13100 CPU: 1334.61, 0.091545/step Wall: 1334.61, 0.091545/step, 0.175461 hours remaining, 11104 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 13100 1426.7570 1807.7758 673.1213 22.3493 -8803.1174 -45.8183 0.0000 0.0000 4133.7510 -785.1814 314.5382 641.3861 637.5441 43838.8691 1135.3126 1292.1926 WRITING COORDINATES TO DCD FILE AT STEP 13100 ENERGY: 13110 1458.1281 1814.7168 683.6052 20.0226 -8717.5739 -136.3593 0.0000 0.0000 4101.1081 -776.3524 312.0544 -1537.6081 -1556.4704 44062.6549 -942.3420 -797.3704 ENERGY: 13120 1430.6581 1855.0273 677.0961 26.3051 -8692.5494 -140.8836 0.0000 0.0000 4021.4965 -822.8499 305.9967 -171.1909 -162.5680 44051.8147 -1077.6834 -881.3129 ENERGY: 13130 1426.2386 1829.2731 683.9236 20.5325 -8736.2779 -139.1442 0.0000 0.0000 4093.3327 -822.1216 311.4627 -459.1484 -202.8549 43977.1223 -186.2368 -0.7918 ENERGY: 13140 1451.2498 1815.7463 686.9402 17.2355 -8771.3147 -54.4183 0.0000 0.0000 4040.8424 -813.7188 307.4687 -227.3970 105.8485 43842.3628 122.9244 275.7969 ENERGY: 13150 1460.3084 1855.9899 690.0162 24.8413 -8798.3717 -77.0489 0.0000 0.0000 4011.1650 -833.0997 305.2106 -726.2990 -424.5803 43843.6515 -414.7537 -263.9691 ENERGY: 13160 1436.3661 1828.0662 679.3150 23.2119 -8834.8842 -54.7794 0.0000 0.0000 4085.4546 -837.2497 310.8633 -327.9524 107.0053 43810.6600 -363.6456 -198.2802 ENERGY: 13170 1436.6641 1802.1427 679.5295 22.9024 -8851.1074 -30.2229 0.0000 0.0000 4061.8995 -878.1922 309.0710 -149.4693 329.9946 43769.9652 174.2206 293.9965 ENERGY: 13180 1438.7913 1786.9332 686.7346 23.7000 -8815.1083 -35.5849 0.0000 0.0000 4022.7526 -891.7815 306.0923 -266.0878 -84.8693 43795.0637 54.3084 180.7185 ENERGY: 13190 1443.9309 1860.1212 656.9970 18.4468 -8856.4413 -51.4848 0.0000 0.0000 4059.5084 -868.9217 308.8890 201.6391 140.2655 43753.9558 -174.5019 36.6588 TIMING: 13200 CPU: 1343.74, 0.0913101/step Wall: 1343.74, 0.0913101/step, 0.172475 hours remaining, 11104 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 13200 1438.3129 1814.7269 664.2403 22.9390 -8844.4456 -73.8501 0.0000 0.0000 4086.9575 -891.1191 310.9776 -290.9443 -409.8167 43679.0093 -232.9165 -63.8039 WRITING COORDINATES TO DCD FILE AT STEP 13200 ENERGY: 13210 1420.3533 1805.6541 660.9202 20.6001 -8827.1422 -79.1507 0.0000 0.0000 4095.4735 -903.2917 311.6256 41.8903 4.5311 43551.7669 -142.1654 41.8232 ENERGY: 13220 1392.0741 1785.0555 676.4762 28.4584 -8868.6519 -32.7441 0.0000 0.0000 4123.6437 -895.6881 313.7691 348.7581 178.8630 43458.5362 28.4297 172.4075 ENERGY: 13230 1395.6878 1830.7890 671.3057 29.0675 -8878.5689 -27.0089 0.0000 0.0000 4071.3055 -907.4224 309.7867 712.9136 663.1421 43493.7768 365.8089 506.9747 ENERGY: 13240 1411.9924 1835.0482 658.3484 27.0696 -8846.4055 -53.1722 0.0000 0.0000 4084.2766 -882.8425 310.7736 -294.7221 -442.6076 43655.2732 179.0708 312.3689 ENERGY: 13250 1407.9694 1856.7272 654.7566 31.5302 -8811.7517 -78.4076 0.0000 0.0000 4058.1162 -881.0597 308.7831 -1141.6996 -1237.8714 43778.3812 -969.6001 -862.0595 ENERGY: 13260 1427.9461 1795.5032 648.1854 25.8751 -8862.8885 -9.8602 0.0000 0.0000 4076.4064 -898.8325 310.1748 358.5287 -12.1331 43649.6690 -897.7265 -779.4305 ENERGY: 13270 1445.1906 1854.8339 675.1316 26.3241 -8933.1032 21.3043 0.0000 0.0000 4022.0958 -888.2228 306.0423 1564.4628 1068.4376 43602.4645 841.1245 950.6173 ENERGY: 13280 1424.3243 1802.0719 675.5614 30.9803 -8911.4547 -10.4918 0.0000 0.0000 4084.3538 -904.6547 310.7795 209.1122 -553.3343 43798.3396 17.3730 191.1931 ENERGY: 13290 1395.8724 1832.2829 665.5117 27.6350 -8818.6837 -57.6163 0.0000 0.0000 4076.9603 -878.0377 310.2169 514.6155 -345.4408 43950.0004 -508.9737 -364.2054 TIMING: 13300 CPU: 1352.91, 0.0916242/step Wall: 1352.91, 0.0916242/step, 0.170523 hours remaining, 11104 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 13300 1425.4567 1850.2873 659.3906 30.3603 -8830.5471 -77.4013 0.0000 0.0000 4054.5614 -887.8922 308.5126 494.4985 -453.5323 44079.8786 -551.7426 -370.5407 WRITING COORDINATES TO DCD FILE AT STEP 13300 ENERGY: 13310 1416.0003 1891.2474 659.4667 24.0673 -8839.7750 -69.1666 0.0000 0.0000 4027.4191 -890.7409 306.4473 353.2000 -571.6811 44166.6654 -516.1071 -332.7789 ENERGY: 13320 1385.0693 1828.4799 663.3891 24.3398 -8808.3174 -61.5789 0.0000 0.0000 4088.3709 -880.2473 311.0852 196.1001 -577.6108 44233.9213 -1129.6191 -935.2322 ENERGY: 13330 1398.1417 1835.9696 657.9375 25.2325 -8805.7923 -44.5930 0.0000 0.0000 4038.5503 -894.5537 307.2943 784.5292 457.4964 44229.8949 70.4334 234.3872 ENERGY: 13340 1391.5102 1801.4570 643.3486 23.6411 -8874.3997 -47.6401 0.0000 0.0000 4153.6303 -908.4526 316.0508 -886.7963 -962.0872 44223.5029 -435.9985 -366.1223 ENERGY: 13350 1403.3623 1813.7063 660.7136 28.7232 -8854.1117 -13.8892 0.0000 0.0000 4055.2937 -906.2018 308.5683 -20.1849 -33.0157 44158.0389 -481.9053 -447.5965 ENERGY: 13360 1392.1550 1812.1276 670.6394 21.8947 -8869.9556 -3.6681 0.0000 0.0000 4094.0274 -882.7796 311.5156 1015.4195 274.1554 44065.7805 262.2239 329.3510 ENERGY: 13370 1417.3360 1845.8353 667.5502 26.9431 -8864.6040 -16.8217 0.0000 0.0000 4041.9266 -881.8346 307.5512 625.0039 -570.3186 44053.1704 -397.5219 -260.1889 ENERGY: 13380 1402.9201 1844.2886 664.4200 21.5247 -8848.3107 -12.0626 0.0000 0.0000 4027.4502 -899.7697 306.4497 1803.5065 74.8623 43952.9193 -566.4235 -351.1539 ENERGY: 13390 1415.9801 1859.9646 662.0390 23.7720 -8855.1324 -20.1334 0.0000 0.0000 3989.7520 -923.7580 303.5812 1196.5003 -77.1724 43885.4093 19.2694 258.6590 TIMING: 13400 CPU: 1362.05, 0.0914711/step Wall: 1362.05, 0.0914711/step, 0.167697 hours remaining, 11104 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 13400 1411.9447 1786.2137 656.9884 21.2301 -8851.6454 -27.3163 0.0000 0.0000 4089.7593 -912.8255 311.1908 768.7803 -138.3269 43835.2976 -471.9446 -317.3921 WRITING COORDINATES TO DCD FILE AT STEP 13400 ENERGY: 13410 1414.0234 1840.4026 658.7010 26.6716 -8865.8977 -20.0123 0.0000 0.0000 4049.1764 -896.9349 308.1029 1077.4594 671.0930 43780.5551 393.5816 479.3107 ENERGY: 13420 1428.9373 1826.4546 653.8865 26.3214 -8895.6452 -9.9885 0.0000 0.0000 4088.1771 -881.8567 311.0704 488.1815 -70.4155 43785.9635 343.8641 434.0714 ENERGY: 13430 1424.6174 1853.1910 636.7381 23.0574 -8877.0138 -16.1165 0.0000 0.0000 4061.1438 -894.3828 309.0135 471.0859 -209.3945 43789.6506 -195.9936 -194.1258 ENERGY: 13440 1404.5666 1833.0836 647.0809 30.5345 -8837.8142 -14.3810 0.0000 0.0000 4022.8906 -914.0390 306.1028 2617.0060 1209.7116 43820.2558 396.9183 501.1644 ENERGY: 13450 1418.7332 1859.3896 647.7628 22.6847 -8827.6464 -84.1077 0.0000 0.0000 4021.2796 -941.9043 305.9802 1360.9481 -346.2368 43943.1627 570.7879 767.0209 ENERGY: 13460 1436.2157 1824.7379 655.2362 20.6129 -8796.4373 -99.2733 0.0000 0.0000 4009.5789 -949.3290 305.0899 316.6893 -1474.1079 43996.6562 -2071.4893 -1852.8826 ENERGY: 13470 1395.7846 1828.9937 662.9715 18.1166 -8870.5815 -38.0932 0.0000 0.0000 4054.6131 -948.1952 308.5165 2349.2292 892.6019 43840.3604 59.8606 283.2521 ENERGY: 13480 1372.7770 1811.1858 658.9189 22.2318 -8886.9093 -14.7969 0.0000 0.0000 4094.7961 -941.7965 311.5741 1109.9171 40.9729 43791.8570 185.0498 362.3125 ENERGY: 13490 1398.5382 1874.0687 648.1693 24.8739 -8907.1345 -24.9909 0.0000 0.0000 4072.7669 -913.7085 309.8979 1183.6943 589.1976 43781.7771 251.7298 325.0406 TIMING: 13500 CPU: 1371.27, 0.0921216/step Wall: 1371.27, 0.0921216/step, 0.166331 hours remaining, 11104 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 13500 1385.1919 1794.1223 667.8057 25.6121 -8883.6156 -25.5116 0.0000 0.0000 4097.5374 -938.8577 311.7827 123.1996 -305.2394 43830.4055 170.6767 280.7554 WRITING COORDINATES TO DCD FILE AT STEP 13500 ENERGY: 13510 1410.1765 1842.7498 677.4486 21.2388 -8852.0825 -26.7672 0.0000 0.0000 3997.4349 -929.8012 304.1658 -703.4028 -1428.9703 43817.0164 -1067.8958 -1044.8500 ENERGY: 13520 1390.2807 1774.3293 665.1365 20.0535 -8901.6462 32.7966 0.0000 0.0000 4061.5012 -957.5483 309.0407 2624.4562 1235.9067 43595.4696 131.1704 188.8684 ENERGY: 13530 1357.4982 1885.3801 660.3724 19.9137 -8936.8631 4.7286 0.0000 0.0000 4037.5283 -971.4416 307.2166 2276.8127 307.2047 43604.0768 726.7383 954.7382 ENERGY: 13540 1379.6497 1851.1771 669.5939 19.4095 -8855.8204 -25.7612 0.0000 0.0000 3995.6223 -966.1291 304.0279 1571.3757 -278.7622 43649.2851 -740.8967 -452.6643 ENERGY: 13550 1398.5266 1807.6489 667.8117 15.4340 -8842.5640 -59.1226 0.0000 0.0000 4054.0573 -958.2081 308.4742 2552.3971 1323.5552 43643.0996 443.5984 702.1527 ENERGY: 13560 1400.7881 1807.1455 672.9188 20.2623 -8812.6646 -83.3513 0.0000 0.0000 4048.6205 -946.2808 308.0606 452.7014 -336.9631 43834.5674 529.6143 664.5790 ENERGY: 13570 1371.9141 1851.3276 669.3370 20.5494 -8825.8506 -88.0392 0.0000 0.0000 4053.5981 -947.1636 308.4393 -539.5608 -1023.8865 43977.3306 -1009.4807 -919.8371 ENERGY: 13580 1354.3186 1832.4956 668.9511 21.6880 -8777.8358 -81.0115 0.0000 0.0000 4020.8416 -960.5523 305.9469 235.7122 -142.5836 43975.2100 -599.5460 -531.3882 ENERGY: 13590 1363.6189 1793.8350 677.7014 26.3157 -8805.2412 -60.1170 0.0000 0.0000 4034.9056 -968.9815 307.0170 154.7212 -243.7621 43934.8537 -192.6531 -134.3215 TIMING: 13600 CPU: 1380.5, 0.0923205/step Wall: 1380.5, 0.0923205/step, 0.164125 hours remaining, 11104 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 13600 1359.9883 1799.2998 655.1338 18.1911 -8834.2250 -2.8937 0.0000 0.0000 4053.5727 -950.9331 308.4374 1086.0346 131.5017 43843.8504 -145.6086 -85.5682 WRITING COORDINATES TO DCD FILE AT STEP 13600 ENERGY: 13610 1350.1788 1834.8408 647.9125 19.5325 -8881.8025 -7.1099 0.0000 0.0000 4115.8516 -920.5961 313.1762 1688.4929 290.6309 43848.0317 219.2996 386.5360 ENERGY: 13620 1375.6903 1831.4657 647.2394 21.2532 -8828.8474 -25.7084 0.0000 0.0000 4061.3377 -917.5696 309.0282 1016.5905 -433.3749 43882.4965 -587.9174 -340.9766 ENERGY: 13630 1396.2180 1756.8220 659.7667 18.1413 -8815.0917 -9.9149 0.0000 0.0000 4048.7610 -945.2977 308.0712 1788.6495 757.3934 43845.2152 34.5196 202.7368 ENERGY: 13640 1383.6654 1807.8202 667.2869 14.9434 -8811.8088 -25.4711 0.0000 0.0000 4012.0981 -951.4659 305.2816 1038.2934 414.2312 43885.2643 344.2922 508.2782 ENERGY: 13650 1378.1821 1802.4943 662.6088 16.4597 -8829.6506 -36.4253 0.0000 0.0000 4044.3394 -961.9917 307.7348 -309.0164 -646.0997 43982.6075 -117.8303 -23.9201 ENERGY: 13660 1335.6197 1805.1079 668.9295 26.8521 -8739.7857 -51.7929 0.0000 0.0000 4018.7442 -936.3253 305.7873 -592.8551 -804.8781 44041.9947 -1077.9301 -979.5172 ENERGY: 13670 1391.6040 1795.1119 650.7098 20.2686 -8759.8373 -86.6625 0.0000 0.0000 4052.1255 -936.6802 308.3273 229.1621 -207.5739 44027.4715 -254.6023 -207.1393 ENERGY: 13680 1421.8630 1781.6743 653.1864 19.5871 -8763.4555 -76.6241 0.0000 0.0000 3987.2254 -976.5434 303.3890 -76.9390 -761.1847 44029.7216 -821.6064 -708.2531 ENERGY: 13690 1389.6201 1770.6815 641.8140 29.4700 -8815.2870 -74.5269 0.0000 0.0000 4067.6593 -990.5692 309.5092 592.3221 -558.4575 43932.9171 -632.9244 -480.8700 TIMING: 13700 CPU: 1389.62, 0.0911686/step Wall: 1389.62, 0.0911686/step, 0.159545 hours remaining, 11104 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 13700 1369.5903 1755.6104 646.7553 26.9866 -8851.6053 -32.4392 0.0000 0.0000 4090.3791 -994.7227 311.2380 1219.9798 -107.0991 43775.5967 -510.9292 -348.2434 WRITING COORDINATES TO DCD FILE AT STEP 13700 ENERGY: 13710 1368.1914 1738.5601 661.6566 29.0908 -8852.2363 2.5549 0.0000 0.0000 4065.3631 -986.8194 309.3345 2213.8810 884.8127 43679.1347 76.1580 335.0193 ENERGY: 13720 1410.7325 1793.5227 652.2527 25.2070 -8838.0714 -29.8268 0.0000 0.0000 3974.9133 -1011.2700 302.4522 1437.2688 438.2712 43789.1088 666.2900 851.0954 ENERGY: 13730 1403.4598 1794.1443 657.0735 21.9583 -8794.4011 -112.7204 0.0000 0.0000 4002.1304 -1028.3551 304.5231 -1521.5966 -2110.9049 43996.8222 -1202.1212 -974.2019 ENERGY: 13740 1383.9122 1767.1863 658.7669 33.5867 -8780.9528 -70.6017 0.0000 0.0000 3997.5448 -1010.5577 304.1742 194.1277 134.2836 43954.0362 -1593.4703 -1475.3584 ENERGY: 13750 1398.6980 1747.4665 653.8784 22.0583 -8875.0467 -26.7163 0.0000 0.0000 4073.2799 -1006.3819 309.9369 -218.4755 212.1261 43830.3923 480.1902 563.5000 ENERGY: 13760 1392.8163 1811.6146 657.1830 21.5349 -8905.7461 23.1598 0.0000 0.0000 3972.1176 -1027.3198 302.2394 128.0241 347.7629 43782.0658 100.1650 102.4164 ENERGY: 13770 1399.7725 1784.0295 657.3239 28.7254 -8934.5030 32.7714 0.0000 0.0000 3998.5699 -1033.3105 304.2522 734.8612 394.5856 43827.3248 409.6239 430.4279 ENERGY: 13780 1370.0634 1811.5306 657.0087 24.4350 -8900.0470 -8.0786 0.0000 0.0000 3997.2008 -1047.8872 304.1480 642.0729 -423.0367 43988.6318 -215.8828 -29.4124 ENERGY: 13790 1349.4217 1795.1448 656.7854 28.5481 -8888.9557 -21.7918 0.0000 0.0000 4011.4440 -1069.4035 305.2318 962.6976 -579.6979 44005.2241 -810.4770 -650.9031 TIMING: 13800 CPU: 1398.69, 0.0907501/step Wall: 1398.69, 0.0907501/step, 0.156292 hours remaining, 11104 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 13800 1390.5464 1750.6395 673.0367 26.8334 -8911.1152 5.9642 0.0000 0.0000 4005.0393 -1059.0556 304.7445 1735.5624 281.7773 43980.0119 -124.2651 172.8922 WRITING COORDINATES TO DCD FILE AT STEP 13800 ENERGY: 13810 1380.5873 1751.3106 649.2078 23.2113 -8949.3661 20.3516 0.0000 0.0000 4063.0264 -1061.6710 309.1567 916.1655 -406.2849 43975.1593 -414.1453 -189.2786 ENERGY: 13820 1365.5436 1761.1665 647.3039 26.5141 -8920.9901 53.9094 0.0000 0.0000 4023.7846 -1042.7679 306.1708 1342.2645 610.7672 43914.3376 158.8702 360.8776 ENERGY: 13830 1352.7741 1774.2133 639.4496 33.0855 -8894.8695 -8.6754 0.0000 0.0000 4091.6148 -1012.4075 311.3320 661.4879 166.4756 43970.1360 117.3926 239.6299 ENERGY: 13840 1414.7323 1798.8493 654.4394 27.9377 -8917.0953 -33.3469 0.0000 0.0000 4024.0122 -1030.4713 306.1881 -571.9731 -628.9277 44056.5164 -253.7501 -178.9013 ENERGY: 13850 1401.4994 1805.6578 651.2207 27.5449 -8920.6434 -44.2111 0.0000 0.0000 4065.4287 -1013.5030 309.3395 -410.9699 -476.0299 44107.9572 -714.5601 -603.4492 ENERGY: 13860 1391.1136 1817.5432 660.1920 17.6886 -8867.1449 -19.8105 0.0000 0.0000 3955.3300 -1045.0880 300.9621 -198.7893 -444.4225 44070.5145 -188.6441 -135.2498 ENERGY: 13870 1408.0208 1747.2310 663.6768 23.3716 -8929.7190 -4.8890 0.0000 0.0000 4056.2723 -1036.0355 308.6428 158.4517 -424.8677 43982.0947 -823.5924 -689.7675 ENERGY: 13880 1400.2345 1806.5115 664.7855 26.5974 -8949.8555 52.2619 0.0000 0.0000 3984.4509 -1015.0138 303.1779 2033.1235 961.1677 43806.8391 398.0236 548.1217 ENERGY: 13890 1401.2383 1737.2609 665.1299 22.8050 -8992.0540 89.7427 0.0000 0.0000 4072.4895 -1003.3875 309.8768 2033.2017 905.0206 43778.5872 540.3860 792.0006 TIMING: 13900 CPU: 1407.79, 0.091004/step Wall: 1407.79, 0.091004/step, 0.154201 hours remaining, 11104 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 13900 1384.7673 1815.4142 652.4420 21.9286 -8957.5740 55.4578 0.0000 0.0000 4022.0862 -1005.4780 306.0416 101.5918 -749.0219 43902.8175 -31.0333 188.3703 WRITING COORDINATES TO DCD FILE AT STEP 13900 ENERGY: 13910 1391.0999 1728.2551 676.6952 19.6178 -8928.6847 23.8230 0.0000 0.0000 4091.9994 -997.1943 311.3613 783.1368 164.0422 43969.4207 -735.4396 -610.5533 ENERGY: 13920 1382.1806 1802.0320 667.5344 22.8356 -8908.6600 -1.3052 0.0000 0.0000 4024.0035 -1011.3792 306.1874 468.7163 72.0537 44067.8673 322.2943 503.3427 ENERGY: 13930 1384.4681 1820.3390 662.9504 24.6771 -8864.5594 -51.9917 0.0000 0.0000 4041.2035 -982.9132 307.4962 -1149.2933 -1371.6168 44184.9574 -848.7565 -711.7198 ENERGY: 13940 1365.8305 1776.1791 655.1509 20.9458 -8875.9886 1.5499 0.0000 0.0000 4098.7498 -957.5826 311.8749 -72.0382 -219.9177 44066.6724 -1212.3160 -1134.5612 ENERGY: 13950 1374.8048 1747.2118 655.7436 20.1265 -8919.8203 40.7819 0.0000 0.0000 4124.9619 -956.1898 313.8694 1911.1471 1397.7091 43979.3820 874.7329 943.0370 ENERGY: 13960 1407.5646 1806.3646 660.3954 22.0442 -8915.3394 -14.0149 0.0000 0.0000 4058.2998 -974.6857 308.7971 59.1534 -916.8071 44074.5214 -18.9578 54.6327 ENERGY: 13970 1374.6432 1786.9430 640.9616 24.0987 -8861.6497 -29.7288 0.0000 0.0000 4118.8941 -945.8380 313.4077 2206.0303 744.8573 44095.1327 -127.5439 76.3739 ENERGY: 13980 1397.9781 1808.3966 657.8603 21.4694 -8835.4469 -38.3285 0.0000 0.0000 4040.3119 -947.7592 307.4284 1313.1443 -205.4697 44193.9244 72.9939 305.1035 ENERGY: 13990 1412.4536 1801.9100 661.0766 23.1384 -8829.2681 -46.8837 0.0000 0.0000 4023.9106 -953.6626 306.1804 1437.1041 220.0258 44227.8262 -306.6190 -50.8512 TIMING: 14000 CPU: 1416.99, 0.0919498/step Wall: 1416.99, 0.0919498/step, 0.15325 hours remaining, 11104 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 14000 1410.9247 1825.5833 671.2112 23.4971 -8845.2663 -74.7169 0.0000 0.0000 4048.2908 -940.4761 308.0355 190.9899 -490.8952 44337.9142 -89.1546 90.1655 WRITING COORDINATES TO DCD FILE AT STEP 14000 ENERGY: 14010 1421.0996 1824.2358 650.4003 22.8033 -8859.7446 -66.9243 0.0000 0.0000 4062.4117 -945.7181 309.1099 -1523.6455 -1461.8182 44353.3194 -1162.1123 -970.3682 ENERGY: 14020 1420.5250 1772.1884 644.1798 22.6443 -8869.1586 -15.8714 0.0000 0.0000 4068.7176 -956.7748 309.5898 -784.6658 -339.0222 44113.2725 -1106.3026 -1091.5148 ENERGY: 14030 1382.5344 1798.7084 661.9705 26.0019 -8940.3290 34.3421 0.0000 0.0000 4032.0751 -1004.6966 306.8016 654.8253 1029.0196 43890.1544 704.6420 713.0896 ENERGY: 14040 1410.6192 1789.1935 656.0977 21.0450 -8969.4845 45.4950 0.0000 0.0000 4067.0845 -979.9496 309.4655 552.4124 203.4654 43852.7268 683.2157 750.5726 ENERGY: 14050 1399.9609 1821.0855 664.9502 26.3210 -8970.2968 12.6721 0.0000 0.0000 4043.2847 -1002.0223 307.6546 100.8333 -867.2331 43914.7961 -525.3440 -410.3814 ENERGY: 14060 1392.3915 1771.3504 662.5166 20.6726 -8938.2126 8.5372 0.0000 0.0000 4102.4489 -980.2954 312.1564 2214.0662 941.9370 43862.3472 -166.7828 63.0013 ENERGY: 14070 1428.6439 1777.1781 654.0484 22.9663 -8960.0698 13.1485 0.0000 0.0000 4110.5473 -953.5373 312.7726 1195.9706 10.6372 43869.5265 341.0018 585.4315 ENERGY: 14080 1384.2076 1735.6614 657.5132 19.7136 -8883.2454 -17.4693 0.0000 0.0000 4148.1291 -955.4898 315.6322 666.6973 -149.5702 43930.9682 -367.7581 -186.0311 ENERGY: 14090 1404.3747 1793.4688 652.7840 21.5340 -8884.4379 -12.9748 0.0000 0.0000 4067.7401 -957.5112 309.5154 603.2116 236.8542 43925.3944 -89.4162 87.9966 TIMING: 14100 CPU: 1426.11, 0.0912867/step Wall: 1426.11, 0.0912867/step, 0.149609 hours remaining, 11104 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 14100 1411.5854 1793.8387 655.7181 24.4996 -8864.4706 1.2932 0.0000 0.0000 4009.0304 -968.5053 305.0481 372.0199 309.1289 43962.7436 279.4352 398.9922 WRITING COORDINATES TO DCD FILE AT STEP 14100 ENERGY: 14110 1406.2479 1793.0019 643.8325 23.3444 -8878.1806 -39.4468 0.0000 0.0000 4081.2765 -969.9242 310.5454 -506.7207 -564.0769 44049.8878 -229.8563 -155.2832 ENERGY: 14120 1428.7910 1803.2634 664.5270 27.3563 -8836.0864 -60.5940 0.0000 0.0000 4020.5548 -952.1879 305.9250 -62.1691 -404.0162 44081.1320 -439.5664 -345.0115 ENERGY: 14130 1437.7997 1789.7510 662.6773 25.1364 -8838.6822 -74.1689 0.0000 0.0000 4061.1811 -936.3056 309.0163 -91.5952 -510.6002 44070.8719 -571.5016 -435.6547 ENERGY: 14140 1480.2577 1753.3751 668.6861 21.4579 -8870.8850 -49.0479 0.0000 0.0000 4073.8929 -922.2632 309.9835 1148.6114 445.0660 43942.7001 175.9042 306.4231 ENERGY: 14150 1462.3429 1825.3598 657.0186 21.0033 -8929.1794 -19.9084 0.0000 0.0000 4029.7542 -953.6091 306.6250 477.5612 -590.7039 43891.4722 -333.6109 -151.4944 ENERGY: 14160 1418.6734 1819.6633 665.9021 21.6956 -8965.9654 4.3512 0.0000 0.0000 4070.9013 -964.7785 309.7559 1495.6953 144.9400 43810.0849 -256.1628 16.0936 ENERGY: 14170 1416.6798 1815.5192 671.3169 18.9286 -8940.7487 -0.0593 0.0000 0.0000 4059.6661 -958.6975 308.9010 745.3651 -190.1692 43820.4325 -348.1963 -95.6586 ENERGY: 14180 1401.9730 1785.8579 672.7428 32.3115 -8944.8035 15.7857 0.0000 0.0000 4078.1529 -957.9798 310.3077 389.9337 155.5215 43823.4950 -162.1561 35.4884 ENERGY: 14190 1425.4206 1813.3465 657.8830 23.7522 -8966.7711 13.4758 0.0000 0.0000 4115.4214 -917.4716 313.1435 -204.1220 107.8288 43821.7697 57.6335 131.4936 TIMING: 14200 CPU: 1435.34, 0.09224/step Wall: 1435.34, 0.09224/step, 0.148609 hours remaining, 11104 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 14200 1403.6614 1847.2154 663.1425 23.6397 -8951.1386 -1.3308 0.0000 0.0000 4109.7682 -905.0422 312.7133 -1046.8480 -517.2596 43796.6156 -343.9350 -292.9490 WRITING COORDINATES TO DCD FILE AT STEP 14200 ENERGY: 14210 1391.8876 1806.1198 664.7970 22.1506 -8937.0626 23.7867 0.0000 0.0000 4136.5051 -891.8158 314.7477 789.1832 1044.9820 43752.6646 283.4916 277.4628 ENERGY: 14220 1382.1638 1811.6729 666.2361 26.0934 -8928.2670 27.4872 0.0000 0.0000 4153.4049 -861.2087 316.0336 679.7725 206.3443 43845.5913 905.7994 937.9363 ENERGY: 14230 1408.5302 1796.7258 668.1523 21.9073 -8852.8675 -24.9395 0.0000 0.0000 4129.1118 -853.3796 314.1852 1020.8248 -446.8943 44000.2515 -496.9748 -354.4931 ENERGY: 14240 1384.8197 1860.4617 670.3398 22.2683 -8820.9769 -73.1595 0.0000 0.0000 4119.2912 -836.9558 313.4379 1889.8994 -133.9883 44105.7660 -651.5375 -415.4112 ENERGY: 14250 1377.3781 1815.4178 679.1468 18.6220 -8798.1620 -74.0963 0.0000 0.0000 4158.0583 -823.6352 316.3877 1505.2324 -388.8209 44150.3954 -412.4798 -70.3002 ENERGY: 14260 1387.9919 1781.8261 671.5913 27.8849 -8820.2951 -64.7983 0.0000 0.0000 4166.1374 -849.6619 317.0025 -511.6257 -1601.7969 44155.0296 -1612.2094 -1344.2067 ENERGY: 14270 1384.0518 1729.9147 674.4748 30.2375 -8862.8317 -2.2356 0.0000 0.0000 4209.8663 -836.5222 320.3298 1301.8446 1146.2910 43995.4845 -98.2881 43.1762 ENERGY: 14280 1428.2381 1821.7799 669.2339 29.2800 -8939.0910 38.5099 0.0000 0.0000 4105.1744 -846.8748 312.3638 -353.7827 33.3942 43953.9491 912.7726 970.6823 ENERGY: 14290 1433.3814 1792.5112 659.0675 23.6344 -8930.4635 51.9962 0.0000 0.0000 4098.8810 -870.9918 311.8849 80.9501 194.1938 43970.6208 22.1148 10.7989 TIMING: 14300 CPU: 1444.52, 0.0918155/step Wall: 1444.52, 0.0918155/step, 0.145374 hours remaining, 11104 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 14300 1436.0512 1870.8691 651.4814 28.7490 -8942.8472 35.1789 0.0000 0.0000 4055.0215 -865.4960 308.5476 413.0729 -53.4871 43973.3418 239.5396 295.0140 WRITING COORDINATES TO DCD FILE AT STEP 14300 ENERGY: 14310 1443.5306 1786.9493 661.7808 19.4528 -8933.9503 14.5276 0.0000 0.0000 4119.3158 -888.3934 313.4398 674.1621 -355.4584 44003.0451 -456.3602 -300.1521 ENERGY: 14320 1422.2728 1842.4418 666.7393 23.0729 -8909.5177 21.6299 0.0000 0.0000 4060.2335 -873.1276 308.9442 2094.2721 882.5103 43977.0610 68.8882 286.7336 ENERGY: 14330 1449.1436 1794.3427 660.0887 21.4410 -8926.5198 18.7571 0.0000 0.0000 4114.4694 -868.2774 313.0710 1678.9683 698.5066 44050.2122 746.8396 981.9509 ENERGY: 14340 1451.0658 1853.5729 658.7032 29.0758 -8880.4412 -68.7098 0.0000 0.0000 4081.3146 -875.4186 310.5483 -854.4873 -1318.7303 44238.8532 -923.9230 -694.4285 ENERGY: 14350 1422.2232 1764.7405 660.5400 25.3079 -8822.0933 -75.8034 0.0000 0.0000 4122.5646 -902.5204 313.6870 -157.2690 -176.2922 44280.8296 -785.0180 -661.5269 ENERGY: 14360 1438.8165 1808.1975 645.7456 23.4705 -8860.7833 -46.9534 0.0000 0.0000 4106.0631 -885.4435 312.4314 -584.5383 -329.1014 44249.3549 -180.2037 -87.9755 ENERGY: 14370 1434.6758 1798.8883 648.2092 28.3328 -8921.6222 14.7295 0.0000 0.0000 4101.7516 -895.0350 312.1033 -854.5190 -722.4666 44170.6943 -677.8593 -605.5718 ENERGY: 14380 1438.0781 1799.8691 646.7451 25.0870 -9029.1731 79.7581 0.0000 0.0000 4138.3713 -901.2645 314.8897 1329.6114 1091.9365 43953.8962 312.4630 400.7152 ENERGY: 14390 1400.9940 1767.6557 640.7442 26.4814 -9000.8268 102.9390 0.0000 0.0000 4157.2106 -904.8019 316.3232 1335.7304 597.0606 43972.4068 760.4717 895.5808 TIMING: 14400 CPU: 1453.69, 0.0917439/step Wall: 1453.69, 0.0917439/step, 0.142713 hours remaining, 11104 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 14400 1383.0089 1796.2587 642.0434 28.3620 -8988.0338 70.0353 0.0000 0.0000 4141.3011 -927.0243 315.1126 1056.7723 37.0270 44150.9893 24.2297 132.5851 WRITING COORDINATES TO DCD FILE AT STEP 14400 ENERGY: 14410 1377.8580 1802.6433 641.2058 28.2221 -8931.5638 11.9861 0.0000 0.0000 4141.2126 -928.4359 315.1059 1250.7494 -61.2408 44339.8846 -174.5714 32.8566 ENERGY: 14420 1394.9225 1843.8572 653.1789 20.1358 -8926.1925 -0.5846 0.0000 0.0000 4071.0517 -943.6310 309.7674 479.4473 -745.4101 44518.1964 -893.4315 -673.8221 ENERGY: 14430 1438.5989 1790.0291 657.9218 27.4377 -8923.9032 20.7427 0.0000 0.0000 4071.0276 -918.1455 309.7655 543.3328 -240.9037 44528.7274 -719.4786 -505.7234 ENERGY: 14440 1467.1500 1840.1615 659.7928 27.3870 -8950.1807 3.3996 0.0000 0.0000 4043.5367 -908.7531 307.6737 478.2210 140.5988 44449.8348 202.0783 386.6257 ENERGY: 14450 1448.7300 1789.7305 655.9630 23.2293 -8949.1377 2.9986 0.0000 0.0000 4102.5648 -925.9216 312.1652 -676.8972 -655.2511 44444.4139 -504.1103 -401.7715 ENERGY: 14460 1460.1416 1758.5253 648.7684 19.9954 -8908.9550 -1.9470 0.0000 0.0000 4106.4619 -917.0094 312.4617 162.0619 106.1621 44429.6046 -195.2939 -121.5587 ENERGY: 14470 1448.9539 1783.0763 654.8928 22.3884 -8927.9693 -13.5379 0.0000 0.0000 4077.0249 -955.1709 310.2219 -36.5318 -494.1142 44376.4853 -143.0625 -90.6729 ENERGY: 14480 1462.8908 1801.7019 660.3120 26.6193 -8997.7492 59.8760 0.0000 0.0000 4058.7923 -927.5569 308.8345 804.3994 -256.5032 44259.0630 -425.6379 -283.7799 ENERGY: 14490 1453.2092 1788.4644 669.6037 20.6173 -9022.8858 109.7850 0.0000 0.0000 4017.7561 -963.4501 305.7121 1882.7174 643.9302 44163.5019 -116.0009 98.2934 TIMING: 14500 CPU: 1462.86, 0.0916938/step Wall: 1462.86, 0.0916938/step, 0.140088 hours remaining, 11104 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 14500 1457.9225 1810.1762 667.8660 26.9050 -9016.7459 84.1687 0.0000 0.0000 3973.4972 -996.2104 302.3444 1438.3972 503.0994 44130.5563 728.1078 958.5637 WRITING COORDINATES TO DCD FILE AT STEP 14500 ENERGY: 14510 1442.3799 1792.3832 662.6192 23.8345 -9040.4409 88.0027 0.0000 0.0000 4050.5116 -980.7099 308.2045 183.3535 -253.8375 44191.8667 -312.5370 -116.8907 ENERGY: 14520 1400.7939 1788.1470 669.0203 22.2224 -8988.6695 33.6422 0.0000 0.0000 4085.2568 -989.5870 310.8482 930.9618 935.4541 44235.4123 331.9691 412.3412 ENERGY: 14530 1403.9627 1811.1946 674.9377 28.4643 -8952.2331 -19.0555 0.0000 0.0000 4067.2918 -985.4375 309.4813 -255.8159 -230.1058 44398.0821 560.2261 655.2412 ENERGY: 14540 1405.5544 1785.2050 661.3787 19.9267 -8881.3870 -59.4749 0.0000 0.0000 4062.5531 -1006.2439 309.1207 -1132.4057 -1529.3864 44521.4704 -1656.2860 -1634.6531 ENERGY: 14550 1401.8504 1804.3900 662.9336 32.0318 -8927.8629 -0.6030 0.0000 0.0000 4002.4215 -1024.8387 304.5453 1466.6780 741.0508 44328.4192 -327.8727 -188.8632 ENERGY: 14560 1403.1803 1787.3968 657.7295 31.0622 -8972.8796 27.6246 0.0000 0.0000 4059.2936 -1006.5927 308.8727 669.6533 -645.5940 44225.9400 248.6745 393.8975 ENERGY: 14570 1406.7774 1751.9591 642.9150 23.6944 -9020.5816 55.9016 0.0000 0.0000 4117.6785 -1021.6557 313.3152 1459.5623 15.9027 44142.9043 -876.3756 -688.7975 ENERGY: 14580 1413.4744 1737.4840 654.3632 28.5189 -8987.7468 60.2591 0.0000 0.0000 4097.5937 -996.0534 311.7869 2645.4190 1173.4597 44105.7543 788.5209 1029.3101 ENERGY: 14590 1439.0164 1761.8950 653.0705 19.6368 -8935.8807 34.3087 0.0000 0.0000 4002.2916 -1025.6618 304.5354 186.6096 -915.8142 44224.6062 -179.6900 18.9229 TIMING: 14600 CPU: 1471.99, 0.0912671/step Wall: 1471.99, 0.0912671/step, 0.136901 hours remaining, 11104 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 14600 1443.0027 1767.2447 654.4511 27.5957 -8936.7736 -1.7942 0.0000 0.0000 4032.3019 -1013.9716 306.8189 513.4042 -158.1989 44312.1070 -1148.8531 -972.9968 WRITING COORDINATES TO DCD FILE AT STEP 14600 ENERGY: 14610 1473.5149 1795.4995 664.5112 23.1568 -8971.3802 28.1981 0.0000 0.0000 3983.9570 -1002.5427 303.1403 616.0629 444.5040 44344.0998 365.6453 537.9444 ENERGY: 14620 1425.9159 1774.0514 669.0608 23.3567 -8964.8016 46.1653 0.0000 0.0000 4000.4322 -1025.8192 304.3939 -1307.9449 -1623.3143 44398.7725 -1072.1211 -1025.1312 ENERGY: 14630 1414.9850 1795.9146 666.3011 23.7518 -9029.2112 76.2387 0.0000 0.0000 4037.4802 -1014.5397 307.2129 1354.0785 1016.4272 44192.9604 -294.2718 -197.9082 ENERGY: 14640 1457.3254 1745.4951 649.8203 25.7468 -9033.4470 60.9156 0.0000 0.0000 4101.9447 -992.1992 312.1180 841.6228 253.3676 44181.6468 1288.7313 1407.0220 ENERGY: 14650 1473.7410 1772.7288 643.4010 25.0103 -9010.2903 70.4022 0.0000 0.0000 4057.9886 -967.0184 308.7734 -117.6682 -927.4445 44222.1200 -782.5467 -668.8117 ENERGY: 14660 1414.3166 1755.5961 655.7844 29.8805 -8982.6679 120.9615 0.0000 0.0000 4023.7268 -982.4019 306.1664 2383.0765 1063.6727 44018.9685 -38.6918 115.8997 ENERGY: 14670 1383.6787 1803.0573 666.2430 17.5394 -9058.2143 105.5649 0.0000 0.0000 4108.5769 -973.5541 312.6227 1735.9532 510.0078 43979.3548 552.2890 828.7002 ENERGY: 14680 1408.2051 1779.0452 670.7597 26.9499 -9030.7442 71.8507 0.0000 0.0000 4094.6926 -979.2410 311.5662 575.2876 -388.6272 44019.9556 -518.8650 -346.4112 ENERGY: 14690 1421.9838 1773.3407 649.8529 23.5008 -8988.3516 60.0918 0.0000 0.0000 4094.5574 -965.0242 311.5559 1740.6187 1333.2778 43994.0757 486.6362 641.3267 TIMING: 14700 CPU: 1481.16, 0.0916781/step Wall: 1481.16, 0.0916781/step, 0.134971 hours remaining, 11104 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 14700 1419.4790 1761.5390 649.9368 21.7527 -8955.2076 5.3533 0.0000 0.0000 4113.1319 -984.0150 312.9692 -289.3256 -872.9838 44134.1917 538.7515 603.2708 WRITING COORDINATES TO DCD FILE AT STEP 14700 ENERGY: 14710 1405.6146 1810.0280 661.3959 22.7738 -8969.0406 15.0418 0.0000 0.0000 4053.8239 -1000.3626 308.4565 359.5286 -346.7641 44164.7982 -1131.5782 -1005.4940 ENERGY: 14720 1375.9381 1789.0562 675.0804 17.7053 -8967.2744 23.0691 0.0000 0.0000 4072.0054 -1014.4200 309.8399 1814.9268 1058.3710 44109.4250 725.3883 899.8906 ENERGY: 14730 1401.4769 1760.3844 683.1692 21.7358 -8938.3772 8.6845 0.0000 0.0000 4077.9669 -984.9595 310.2935 -273.3426 -807.8893 44220.0463 -65.7895 94.2770 ENERGY: 14740 1426.8857 1761.1599 668.0837 24.7886 -8893.5431 17.1904 0.0000 0.0000 4034.1156 -961.3192 306.9569 722.4178 -100.6227 44213.6799 -1037.6468 -975.5898 ENERGY: 14750 1398.5848 1810.1872 664.1002 26.4935 -8923.9446 19.5650 0.0000 0.0000 4073.5655 -931.4484 309.9586 1096.7781 -32.1116 44202.5543 87.9245 229.9890 ENERGY: 14760 1408.0458 1734.9901 668.4187 23.0682 -8953.9663 52.6460 0.0000 0.0000 4136.9430 -929.8544 314.7810 1630.5559 223.6914 44138.4902 -466.4219 -277.8758 ENERGY: 14770 1403.2084 1785.8499 683.7308 19.4960 -8987.0266 66.3762 0.0000 0.0000 4091.2789 -937.0865 311.3065 2795.2333 1472.6798 44104.2850 862.8279 1050.4489 ENERGY: 14780 1429.1054 1767.4053 670.8947 18.3917 -8909.2711 14.9457 0.0000 0.0000 4072.8356 -935.6926 309.9031 836.0624 -469.9384 44254.8717 285.8423 486.1339 ENERGY: 14790 1418.5906 1818.0765 671.2983 25.2053 -8895.2962 -27.7099 0.0000 0.0000 4042.6775 -947.1580 307.6084 -207.3483 -1248.5784 44308.1145 -1209.5873 -1032.5458 TIMING: 14800 CPU: 1490.28, 0.091259/step Wall: 1490.28, 0.091259/step, 0.131818 hours remaining, 11104 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 14800 1418.8633 1753.5525 669.8783 22.7890 -8890.0248 24.2539 0.0000 0.0000 4038.2385 -962.4493 307.2706 1753.3539 1173.1917 44162.5006 -269.7273 -101.2605 WRITING COORDINATES TO DCD FILE AT STEP 14800 ENERGY: 14810 1428.1925 1802.6867 659.6543 19.5849 -8966.3075 35.4830 0.0000 0.0000 4124.4766 -896.2294 313.8325 625.1070 374.7189 44105.9201 959.5233 1050.7129 ENERGY: 14820 1413.7585 1802.0235 668.1123 22.4390 -8985.4989 45.4317 0.0000 0.0000 4129.8754 -903.8586 314.2433 324.2669 -150.9006 44147.5356 -330.0145 -277.9062 ENERGY: 14830 1418.1255 1808.2422 649.6978 24.3195 -8963.2171 75.8121 0.0000 0.0000 4076.2325 -910.7875 310.1616 1757.3471 980.1853 44135.2873 452.1862 505.8335 ENERGY: 14840 1467.4954 1807.3003 653.5650 22.8943 -8899.4349 -11.5259 0.0000 0.0000 4032.6211 -927.0847 306.8432 804.5646 -601.4209 44358.9795 426.1780 506.7174 ENERGY: 14850 1428.3297 1858.7198 637.6487 22.5316 -8879.2791 -35.5273 0.0000 0.0000 4057.7212 -909.8553 308.7530 623.8047 -1317.1175 44485.7487 -1483.2868 -1315.2633 ENERGY: 14860 1405.7843 1782.7029 653.8346 24.9558 -8886.1127 -24.1962 0.0000 0.0000 4142.1773 -900.8540 315.1793 2110.0862 -118.0896 44449.4049 -884.7391 -637.0471 ENERGY: 14870 1388.5019 1793.0526 663.8874 20.1501 -8864.7905 -33.7042 0.0000 0.0000 4117.2028 -915.6998 313.2790 989.4501 -793.1061 44379.6791 -662.3757 -368.7068 ENERGY: 14880 1412.3570 1774.4023 646.6246 21.9631 -8918.4012 -1.8734 0.0000 0.0000 4165.7890 -899.1386 316.9759 1868.5477 667.4394 44141.4584 -238.9004 -31.5485 ENERGY: 14890 1432.2491 1790.8084 652.2814 21.6147 -8933.3040 33.0764 0.0000 0.0000 4078.2926 -924.9813 310.3183 976.0683 496.8863 44002.6991 426.7841 552.0825 TIMING: 14900 CPU: 1499.41, 0.0912996/step Wall: 1499.41, 0.0912996/step, 0.129341 hours remaining, 11104 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 14900 1376.0360 1818.0434 639.1037 22.1936 -8942.0565 34.3481 0.0000 0.0000 4129.4529 -922.8787 314.2111 754.2322 271.4183 43979.5159 569.1896 598.1740 WRITING COORDINATES TO DCD FILE AT STEP 14900 ENERGY: 14910 1377.0154 1830.4155 653.2393 24.4943 -8895.1711 28.1277 0.0000 0.0000 4062.0762 -919.8027 309.0844 729.1768 146.4508 43968.1225 -19.6256 37.0885 ENERGY: 14920 1426.9471 1802.1156 654.1004 20.2290 -8856.2669 -18.7332 0.0000 0.0000 4076.4010 -895.2070 310.1744 669.4889 -334.7085 44066.2465 29.6514 79.6329 ENERGY: 14930 1405.8111 1812.3277 661.0006 21.7023 -8844.5669 -41.3838 0.0000 0.0000 4091.5578 -893.5511 311.3277 1102.6372 -503.4730 44146.1632 -711.3761 -624.2298 ENERGY: 14940 1375.7617 1830.5379 660.8596 18.8310 -8802.3288 -81.8037 0.0000 0.0000 4109.7169 -888.4254 312.7094 2250.7232 70.0151 44197.2613 -485.5940 -278.5695 ENERGY: 14950 1377.9862 1832.0087 661.7558 16.5817 -8755.2748 -71.5132 0.0000 0.0000 4088.6199 -849.8357 311.1041 2235.6759 129.2233 44211.7373 -198.8979 135.3360 ENERGY: 14960 1390.1106 1793.3654 647.7326 21.1821 -8755.7884 -82.2263 0.0000 0.0000 4128.1685 -857.4554 314.1134 444.6881 -1073.5281 44289.1067 -926.9695 -650.0586 ENERGY: 14970 1439.0035 1847.8705 651.5148 19.0078 -8759.8251 -75.2234 0.0000 0.0000 4051.2184 -826.4335 308.2582 1222.6638 649.1112 44241.4453 -510.1896 -300.2563 ENERGY: 14980 1379.2526 1844.8890 647.4670 23.1341 -8748.6755 -92.3373 0.0000 0.0000 4105.8737 -840.3964 312.4170 -384.1202 -500.8448 44321.2186 415.0117 489.9519 ENERGY: 14990 1410.1114 1851.1140 653.2422 19.4218 -8776.9224 -87.8782 0.0000 0.0000 4080.4943 -850.4169 310.4858 -1345.3862 -1250.8798 44289.1310 -1084.5428 -1072.7020 TIMING: 15000 CPU: 1508.57, 0.0915478/step Wall: 1508.57, 0.0915478/step, 0.12715 hours remaining, 11104 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 15000 1405.9697 1782.4927 640.0582 21.2214 -8832.9423 -15.3978 0.0000 0.0000 4144.5091 -854.0890 315.3567 769.7040 445.1347 44004.3520 -362.6132 -355.7025 WRITING COORDINATES TO DCD FILE AT STEP 15000 ENERGY: 15010 1429.3743 1820.5189 646.1830 19.3215 -8871.2625 27.4140 0.0000 0.0000 4090.0911 -838.3597 311.2161 1805.9737 533.2635 43851.0407 715.2265 704.9854 ENERGY: 15020 1389.7230 1846.4738 666.5024 26.7970 -8930.8405 38.6234 0.0000 0.0000 4073.3259 -889.3949 309.9404 2389.3158 212.9493 43743.2541 35.7528 241.1725 ENERGY: 15030 1398.6635 1782.3520 663.5202 18.9516 -8899.1705 34.7830 0.0000 0.0000 4135.3156 -865.5848 314.6572 3902.1193 1466.0608 43785.9344 700.9832 978.6782 ENERGY: 15040 1378.9550 1839.7898 676.9677 18.7125 -8859.0412 -28.6588 0.0000 0.0000 4113.1604 -860.1147 312.9714 1357.3735 -826.3411 43996.9777 -382.4780 -48.8848 ENERGY: 15050 1397.1223 1866.0397 647.8134 16.5954 -8822.0041 -35.6511 0.0000 0.0000 4080.4295 -849.6550 310.4809 1869.1379 491.7972 44069.9158 -423.5631 -176.2035 ENERGY: 15060 1399.8212 1888.8112 652.2662 21.0100 -8832.4257 -70.4327 0.0000 0.0000 4109.6436 -831.3062 312.7038 -565.5191 -989.5815 44237.8993 -327.6313 -167.0841 ENERGY: 15070 1422.6551 1853.2546 641.9602 18.9410 -8795.8850 -87.8341 0.0000 0.0000 4117.9097 -828.9985 313.3328 -1384.7467 -1240.2742 44280.2190 -1056.9368 -1025.4423 ENERGY: 15080 1396.8851 1837.1658 631.9825 22.1688 -8835.0792 -27.5966 0.0000 0.0000 4139.6303 -834.8433 314.9855 868.8511 946.1201 44124.8579 -73.4816 -119.4809 ENERGY: 15090 1425.5870 1874.1618 637.8834 24.3445 -8853.5893 -56.9890 0.0000 0.0000 4164.3059 -784.2957 316.8631 -302.4863 -1052.0329 44149.4016 301.0134 279.3970 TIMING: 15100 CPU: 1517.83, 0.0926521/step Wall: 1517.83, 0.0926521/step, 0.12611 hours remaining, 11104 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 15100 1435.6742 1840.4953 640.6126 24.2603 -8905.9976 -21.2010 0.0000 0.0000 4198.5942 -787.5620 319.4721 646.2408 -974.3892 44013.2481 -1813.8527 -1686.5380 WRITING COORDINATES TO DCD FILE AT STEP 15100 ENERGY: 15110 1419.6534 1853.5286 647.9560 26.2435 -8926.7659 0.8174 0.0000 0.0000 4179.7228 -798.8443 318.0362 2902.6114 757.2502 43831.5278 40.9169 280.0506 ENERGY: 15120 1410.4872 1819.0502 643.5286 21.5959 -8937.6392 37.5219 0.0000 0.0000 4184.6091 -820.8463 318.4080 2993.8860 968.3988 43692.6315 495.9638 806.5455 ENERGY: 15130 1453.1697 1784.4667 646.0819 24.9513 -8961.3981 49.4807 0.0000 0.0000 4152.0973 -851.1504 315.9341 1561.1461 46.9384 43695.4368 211.9453 451.6154 ENERGY: 15140 1439.2358 1818.4628 648.8831 21.2304 -8967.6689 32.8280 0.0000 0.0000 4162.3548 -844.6740 316.7146 939.4524 227.1231 43719.5344 -317.9324 -120.9575 ENERGY: 15150 1441.8357 1811.2487 658.5567 26.6572 -8953.2130 63.4588 0.0000 0.0000 4097.8452 -853.6107 311.8061 1156.2309 989.6112 43738.8863 825.3876 914.1415 ENERGY: 15160 1448.3761 1819.3264 672.0172 23.2921 -8912.2608 -24.9303 0.0000 0.0000 4088.9831 -885.1963 311.1318 -986.7274 -1038.5777 43906.7271 -231.9132 -204.4007 ENERGY: 15170 1441.4572 1857.2728 671.0497 22.0295 -8932.5026 -28.6730 0.0000 0.0000 4087.3685 -881.9979 311.0089 -106.3701 -561.7739 43923.1555 -801.4912 -797.7640 ENERGY: 15180 1452.2006 1853.0609 670.8570 25.3195 -8910.8765 -47.2702 0.0000 0.0000 4083.2219 -873.4867 310.6934 1394.8233 171.8450 43879.0103 124.8018 235.0550 ENERGY: 15190 1426.6817 1832.8679 671.7591 26.9699 -8944.0979 -42.8639 0.0000 0.0000 4138.1871 -890.4960 314.8757 297.5626 -1429.7698 43846.2824 -972.5919 -788.8251 TIMING: 15200 CPU: 1527.16, 0.0932446/step Wall: 1527.16, 0.0932446/step, 0.124326 hours remaining, 11104 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 15200 1426.7612 1781.4728 678.6739 25.7606 -8993.6291 36.4896 0.0000 0.0000 4163.4072 -881.0638 316.7947 2467.4400 476.8136 43629.1217 -586.5168 -363.6495 WRITING COORDINATES TO DCD FILE AT STEP 15200 ENERGY: 15210 1412.9025 1857.0393 684.0930 22.6349 -9023.1727 43.5660 0.0000 0.0000 4140.5071 -862.4298 315.0522 2073.9836 94.3794 43530.0135 150.6192 430.4423 ENERGY: 15220 1405.3625 1840.8153 685.1347 25.2091 -9013.4289 68.8118 0.0000 0.0000 4112.9612 -875.1343 312.9563 2051.0086 670.1784 43438.6358 36.7052 296.7150 ENERGY: 15230 1430.0646 1831.7165 674.1315 27.4872 -8994.3933 39.7831 0.0000 0.0000 4113.5033 -877.7070 312.9975 1887.7975 1276.2852 43498.8846 719.5878 936.7693 ENERGY: 15240 1373.3669 1823.8986 673.3361 18.6797 -8845.3870 -73.5644 0.0000 0.0000 4130.8424 -898.8276 314.3168 -357.4430 -590.3911 43850.8618 639.2669 693.6548 ENERGY: 15250 1387.5438 1848.7778 676.1714 26.9651 -8809.0121 -118.9085 0.0000 0.0000 4070.0917 -918.3708 309.6943 -1401.2716 -1523.5620 44005.8407 -1534.8538 -1479.2984 ENERGY: 15260 1402.1631 1805.2291 655.9154 22.2861 -8830.2500 -98.5891 0.0000 0.0000 4140.4174 -902.8279 315.0454 397.5972 31.2638 43922.3435 -696.1327 -652.9880 ENERGY: 15270 1422.1698 1823.8589 648.9102 31.1883 -8861.7576 -52.2354 0.0000 0.0000 4094.9765 -892.8892 311.5878 390.7484 -398.4653 43864.0902 -307.2615 -218.2211 ENERGY: 15280 1378.9271 1863.7417 654.1781 19.0556 -8830.4913 -20.9125 0.0000 0.0000 4038.1137 -897.3876 307.2611 1960.9758 555.7000 43814.0242 33.8597 154.1486 ENERGY: 15290 1369.4849 1865.8855 647.6567 23.2342 -8879.6730 -24.8239 0.0000 0.0000 4108.7938 -889.4417 312.6392 2506.7338 797.9084 43854.5891 611.5463 842.7449 TIMING: 15300 CPU: 1536.48, 0.0932115/step Wall: 1536.48, 0.0932115/step, 0.121693 hours remaining, 11104 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 15300 1396.1837 1841.9101 651.0229 26.9306 -8834.3922 -67.2967 0.0000 0.0000 4088.1790 -897.4626 311.0706 152.3075 -1403.0732 43993.5278 -736.9521 -475.6517 WRITING COORDINATES TO DCD FILE AT STEP 15300 ENERGY: 15310 1406.9739 1864.2893 642.9029 24.1884 -8851.0678 -49.9400 0.0000 0.0000 4053.7191 -908.9342 308.4485 992.1903 -92.0272 43982.1223 -1117.1485 -923.8008 ENERGY: 15320 1410.1177 1798.5902 654.1424 25.9698 -8898.4477 -24.8924 0.0000 0.0000 4124.9872 -909.5329 313.8713 758.6581 7.2551 44006.1657 232.9756 349.7431 ENERGY: 15330 1402.2719 1850.6178 651.1489 25.3785 -8906.5578 -21.1518 0.0000 0.0000 4124.6608 -873.6316 313.8465 290.4439 -370.5319 44031.0537 -365.1329 -284.0127 ENERGY: 15340 1419.6470 1819.5737 649.8836 21.8358 -8931.2512 3.0631 0.0000 0.0000 4111.5850 -905.6631 312.8515 1845.2470 873.7336 44013.4408 417.2982 487.0053 ENERGY: 15350 1417.0426 1822.3256 668.5543 21.5318 -8892.1208 -13.0770 0.0000 0.0000 4085.2978 -890.4458 310.8513 986.4831 -304.6332 44202.3141 60.3741 216.2369 ENERGY: 15360 1421.1586 1821.2011 670.5534 24.0559 -8844.2419 -50.1355 0.0000 0.0000 4071.6626 -885.7459 309.8138 533.6395 -1147.4925 44391.1627 -1306.9909 -1172.5824 ENERGY: 15370 1392.2228 1849.3421 691.2880 20.8733 -8859.9513 -15.2537 0.0000 0.0000 4047.4625 -874.0163 307.9724 962.0250 -524.9556 44335.8868 -1033.9353 -805.3922 ENERGY: 15380 1418.8957 1820.4342 691.1060 21.4889 -8916.7062 41.4459 0.0000 0.0000 4057.0319 -866.3035 308.7006 2198.1299 799.9847 44225.4597 241.5265 438.0898 ENERGY: 15390 1412.7077 1816.7386 664.6785 21.5826 -8903.4340 37.6748 0.0000 0.0000 4059.1620 -890.8896 308.8627 988.7764 -119.2987 44256.0894 277.8122 392.8807 TIMING: 15400 CPU: 1545.72, 0.0923901/step Wall: 1545.72, 0.0923901/step, 0.118054 hours remaining, 11104 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 15400 1433.3458 1775.4470 666.6894 21.2670 -8868.2216 12.2521 0.0000 0.0000 4067.0978 -892.1225 309.4665 1606.9229 451.4526 44233.4592 60.5514 180.2998 WRITING COORDINATES TO DCD FILE AT STEP 15400 ENERGY: 15410 1411.8056 1855.2046 665.2631 23.2508 -8859.8576 -21.9523 0.0000 0.0000 4034.1443 -892.1413 306.9591 1381.2668 215.2796 44333.4485 310.1968 440.7106 ENERGY: 15420 1409.5009 1809.0339 668.6671 21.2076 -8799.1641 -36.3625 0.0000 0.0000 4054.2063 -872.9107 308.4856 472.4948 -960.3676 44462.4785 -685.5501 -556.7513 ENERGY: 15430 1410.7400 1789.8768 658.0688 28.8672 -8832.7897 -28.4850 0.0000 0.0000 4054.0964 -919.6255 308.4772 762.5286 -753.2241 44407.6822 -1000.5151 -894.8781 ENERGY: 15440 1385.8352 1738.3540 665.3740 22.3325 -8816.1057 9.2400 0.0000 0.0000 4068.9741 -925.9958 309.6093 1436.2250 -428.2877 44258.7196 -354.5734 -259.8170 ENERGY: 15450 1358.6652 1815.8544 671.3292 23.7165 -8854.4491 1.2283 0.0000 0.0000 4075.0330 -908.6225 310.0703 2720.7877 639.8942 44169.0278 -212.4337 -49.9079 ENERGY: 15460 1400.2262 1772.6959 681.4175 21.3112 -8850.0886 -2.7607 0.0000 0.0000 4087.4077 -889.7907 311.0119 2377.8254 317.2127 44181.6695 684.7899 859.3333 ENERGY: 15470 1391.2035 1725.7297 681.1905 28.9535 -8851.6383 20.7831 0.0000 0.0000 4111.5249 -892.2531 312.8470 1384.0639 -473.8522 44219.4153 -643.1741 -442.6813 ENERGY: 15480 1374.7502 1795.0704 671.3342 27.6664 -8881.4016 11.6483 0.0000 0.0000 4114.3197 -886.6125 313.0596 1440.4562 -323.6810 44227.2765 -443.0966 -342.3759 ENERGY: 15490 1372.4761 1811.8578 662.4674 30.5406 -8898.6733 30.4788 0.0000 0.0000 4112.4876 -878.3650 312.9202 2427.8751 896.6248 44177.4202 120.7707 277.8936 TIMING: 15500 CPU: 1554.79, 0.0907167/step Wall: 1554.79, 0.0907167/step, 0.113396 hours remaining, 11104 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 15500 1337.1793 1815.2679 657.7990 28.0037 -8840.9923 -9.5535 0.0000 0.0000 4120.7956 -891.5003 313.5524 1467.5125 -142.2588 44265.0509 740.6810 838.7861 WRITING COORDINATES TO DCD FILE AT STEP 15500 ENERGY: 15510 1351.9681 1815.4250 664.7288 25.6579 -8798.7508 -22.9847 0.0000 0.0000 4039.3210 -924.6349 307.3530 665.3626 -778.7019 44370.2644 -1050.7142 -941.9056 ENERGY: 15520 1350.4763 1835.7516 662.0442 20.2824 -8862.6719 -32.8573 0.0000 0.0000 4094.2127 -932.7620 311.5297 1445.7366 -56.0573 44380.7447 -356.5629 -212.0857 ENERGY: 15530 1352.8839 1837.3355 662.9879 21.8199 -8869.1140 -10.6236 0.0000 0.0000 4090.0149 -914.6955 311.2103 733.3464 -802.3174 44338.7479 -458.1580 -389.5034 ENERGY: 15540 1359.7889 1814.2277 641.7200 20.9090 -8910.9471 43.2266 0.0000 0.0000 4114.2428 -916.8321 313.0538 1724.9105 -162.2556 44127.2210 -979.0933 -839.0961 ENERGY: 15550 1362.3888 1892.0022 637.7825 22.2362 -8997.0117 102.9066 0.0000 0.0000 4090.8435 -888.8519 311.2733 3203.9300 1142.2340 43917.4289 463.7234 664.8590 ENERGY: 15560 1355.4625 1834.6841 640.8908 19.0780 -9023.4888 121.3136 0.0000 0.0000 4156.2306 -895.8291 316.2486 2838.3105 822.2001 43815.1864 694.8867 938.3471 ENERGY: 15570 1346.6437 1817.2402 654.7857 22.2726 -8996.7590 97.7573 0.0000 0.0000 4176.4836 -881.5758 317.7897 3015.6601 1352.4274 43828.7287 812.7481 983.4318 ENERGY: 15580 1392.6945 1783.5914 652.7297 22.1927 -8928.5398 25.9809 0.0000 0.0000 4148.6778 -902.6728 315.6739 413.0905 -841.1768 44023.3734 249.1213 394.2960 ENERGY: 15590 1375.0501 1836.4083 653.3779 22.8770 -8908.6251 10.4860 0.0000 0.0000 4096.2062 -914.2196 311.6814 -158.5081 -1135.0927 44014.2080 -1341.0479 -1222.7101 TIMING: 15600 CPU: 1563.94, 0.0914596/step Wall: 1563.94, 0.0914596/step, 0.111784 hours remaining, 11104 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 15600 1392.4891 1835.9398 647.8044 21.0885 -8977.6593 59.5729 0.0000 0.0000 4081.0468 -939.7177 310.5279 2399.5948 1472.6513 43835.5980 415.8923 503.5437 WRITING COORDINATES TO DCD FILE AT STEP 15600 ENERGY: 15610 1360.5586 1794.9080 645.2524 24.8384 -8926.9072 47.9326 0.0000 0.0000 4081.1096 -972.3077 310.5327 1228.4223 284.0358 43870.3734 862.2612 989.0755 ENERGY: 15620 1366.3311 1792.9124 655.2248 31.8247 -8871.5709 23.1010 0.0000 0.0000 4066.9573 -935.2198 309.4558 1297.9544 -3.3354 43924.3133 -264.2069 -220.8258 ENERGY: 15630 1366.5832 1832.6408 649.4339 21.0397 -8940.2312 21.1178 0.0000 0.0000 4087.1445 -962.2713 310.9919 2239.1012 599.5690 43906.1358 400.3362 554.8361 ENERGY: 15640 1393.3283 1820.5034 658.7849 33.6140 -8884.1124 16.5203 0.0000 0.0000 4042.1838 -919.1778 307.5708 2027.1805 9.5562 43950.5310 49.2068 256.5596 ENERGY: 15650 1404.2668 1792.2377 660.7775 19.3038 -8876.3231 -13.1570 0.0000 0.0000 4129.9709 -882.9235 314.2505 1080.9745 -566.3865 43973.6544 -605.4579 -390.2963 ENERGY: 15660 1364.0560 1752.7476 661.1315 29.3531 -8896.0704 4.8489 0.0000 0.0000 4190.6696 -893.2638 318.8691 2085.5359 793.9559 43939.0257 -290.8672 -88.6103 ENERGY: 15670 1364.9324 1825.8118 663.4201 22.6445 -8881.3632 -2.5920 0.0000 0.0000 4139.3259 -867.8205 314.9624 778.7634 -326.8005 43969.0134 364.1123 440.7370 ENERGY: 15680 1373.5149 1828.2324 640.6569 18.8958 -8909.1615 -7.2753 0.0000 0.0000 4197.7675 -857.3693 319.4092 321.0979 -581.2691 44038.2112 -848.6014 -723.1960 ENERGY: 15690 1430.7834 1861.3173 655.9312 22.2867 -8865.1053 9.4941 0.0000 0.0000 4057.9945 -827.2981 308.7738 1572.4865 586.5579 44009.0561 34.2694 142.0996 TIMING: 15700 CPU: 1573.04, 0.0910037/step Wall: 1573.04, 0.0910037/step, 0.108699 hours remaining, 11104 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 15700 1405.9326 1852.0336 665.9907 26.2783 -8880.6025 5.6839 0.0000 0.0000 4111.3872 -813.2962 312.8365 1194.4204 24.0181 44047.4998 427.3766 531.2297 WRITING COORDINATES TO DCD FILE AT STEP 15700 ENERGY: 15710 1387.3538 1838.1922 664.2158 26.7864 -8902.0088 20.0266 0.0000 0.0000 4144.5755 -820.8586 315.3618 1513.5227 -237.1149 44089.0713 -224.4382 -102.5205 ENERGY: 15720 1394.7035 1848.6377 674.9859 25.0557 -8898.7669 26.7197 0.0000 0.0000 4111.9844 -816.6801 312.8819 784.6485 -1032.8864 44094.7273 -1008.4189 -817.6444 ENERGY: 15730 1389.5724 1820.5496 660.3287 21.2169 -8906.8772 63.0823 0.0000 0.0000 4140.9122 -811.2150 315.0831 2514.5849 842.2507 43960.3390 -231.6119 -0.9956 ENERGY: 15740 1393.9215 1818.0447 642.6878 30.2154 -8919.9139 50.0960 0.0000 0.0000 4157.5120 -827.4364 316.3461 1909.3816 391.9240 43951.1207 843.7711 1032.1417 ENERGY: 15750 1373.2265 1882.0846 658.2427 25.7836 -8926.0389 18.7936 0.0000 0.0000 4141.4178 -826.4900 315.1215 608.2659 -494.3121 44049.6469 -615.3111 -369.7704 ENERGY: 15760 1370.2740 1825.2650 677.6266 23.9609 -8874.4599 10.8930 0.0000 0.0000 4163.3331 -803.1074 316.7891 766.0496 179.0055 44092.7754 -221.8847 -58.9858 ENERGY: 15770 1424.9878 1832.0374 684.4540 19.2468 -8869.6410 24.5405 0.0000 0.0000 4059.0222 -825.3523 308.8520 68.9782 150.4066 44075.0152 65.5424 193.3656 ENERGY: 15780 1418.4998 1875.5233 692.6564 21.8287 -8861.1917 -1.9198 0.0000 0.0000 4055.4272 -799.1761 308.5785 13.1660 270.1256 44074.6018 221.5545 267.5810 ENERGY: 15790 1420.8445 1876.5005 684.1855 22.5234 -8875.6602 15.7744 0.0000 0.0000 4052.2946 -803.5372 308.3401 91.4834 277.7085 44113.6707 304.2571 359.3874 TIMING: 15800 CPU: 1582.2, 0.0916231/step Wall: 1582.2, 0.0916231/step, 0.106894 hours remaining, 11104 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 15800 1427.4263 1798.2450 676.3077 22.8278 -8853.5573 -19.8015 0.0000 0.0000 4137.5926 -810.9594 314.8305 -69.8357 -406.2314 44164.4443 -58.7781 16.8698 WRITING COORDINATES TO DCD FILE AT STEP 15800 ENERGY: 15810 1426.8847 1794.4414 677.9018 21.1901 -8821.3597 -39.6136 0.0000 0.0000 4145.2397 -795.3156 315.4123 623.0094 -345.3944 44179.2876 -653.0746 -557.6871 ENERGY: 15820 1409.4459 1798.2036 674.9217 22.6998 -8842.3237 -15.0657 0.0000 0.0000 4145.0935 -807.0249 315.4012 2267.3103 512.2392 44119.3541 95.6946 287.3280 ENERGY: 15830 1401.0710 1878.6475 662.1953 23.6236 -8839.0709 -14.8299 0.0000 0.0000 4080.6456 -807.7177 310.4974 1533.2792 -462.0503 44120.6160 -337.7478 -65.6266 ENERGY: 15840 1428.1136 1858.3465 659.2900 28.1907 -8819.8257 -10.6961 0.0000 0.0000 4054.4031 -802.1778 308.5006 1105.7799 -471.3286 44080.2997 -942.2320 -615.3084 ENERGY: 15850 1448.0571 1802.8708 647.7998 22.5056 -8868.5179 3.5825 0.0000 0.0000 4142.4225 -801.2794 315.1980 566.8185 -89.9018 43997.4974 -540.9209 -306.1202 ENERGY: 15860 1463.7148 1813.8047 669.9170 22.8168 -8957.4690 30.2526 0.0000 0.0000 4120.1742 -836.7889 313.5051 369.3003 580.4285 43867.1560 193.1150 289.0757 ENERGY: 15870 1428.4478 1826.8374 670.7501 20.4915 -8905.9484 8.7533 0.0000 0.0000 4099.2686 -851.3997 311.9144 2.5890 540.4300 43867.3652 730.3695 767.9095 ENERGY: 15880 1440.6712 1820.2988 683.4314 25.3720 -8858.3045 -19.8422 0.0000 0.0000 4045.6443 -862.7290 307.8341 -729.8024 -527.6924 43958.5554 9.8506 -8.4684 ENERGY: 15890 1474.9603 1804.4303 695.1830 24.4794 -8855.3378 -33.4516 0.0000 0.0000 4065.1524 -824.5840 309.3185 -831.2040 -1109.3790 44024.1770 -904.3396 -901.0864 TIMING: 15900 CPU: 1591.45, 0.0925459/step Wall: 1591.45, 0.0925459/step, 0.1054 hours remaining, 11104 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 15900 1415.8410 1806.0626 689.2501 23.9014 -8872.8955 -8.1383 0.0000 0.0000 4149.0662 -796.9126 315.7035 2916.6820 1623.9200 43928.5757 376.1806 513.1196 WRITING COORDINATES TO DCD FILE AT STEP 15900 ENERGY: 15910 1406.6528 1788.5263 677.9138 24.6119 -8851.6872 3.3655 0.0000 0.0000 4178.9101 -771.7069 317.9743 1960.1278 221.0656 43976.5689 826.7561 1107.7566 ENERGY: 15920 1432.9380 1782.9508 693.0150 22.3707 -8859.5903 -23.6825 0.0000 0.0000 4150.2444 -801.7539 315.7931 661.7679 -1013.2674 44028.3497 -1092.3072 -827.6647 ENERGY: 15930 1438.9952 1796.1435 675.1699 27.1837 -8837.2911 -0.1346 0.0000 0.0000 4142.4281 -757.5053 315.1984 1435.7637 339.2281 43979.5166 -536.2452 -297.4578 ENERGY: 15940 1426.7572 1851.5036 674.6959 19.4703 -8898.9802 4.4774 0.0000 0.0000 4152.9553 -769.1204 315.9994 699.7115 111.5972 43971.4679 350.8684 560.6494 ENERGY: 15950 1432.4944 1782.2527 667.4548 26.6008 -8847.3467 -15.5716 0.0000 0.0000 4172.3405 -781.7749 317.4744 -895.6524 -866.1771 44006.5269 -743.0420 -647.0742 ENERGY: 15960 1399.1649 1822.0961 681.4739 21.1502 -8865.7784 -4.4583 0.0000 0.0000 4187.3404 -759.0112 318.6158 413.3116 831.4105 43960.6813 78.5922 135.5330 ENERGY: 15970 1421.4271 1806.8153 680.7315 23.5238 -8832.8444 -3.0557 0.0000 0.0000 4134.8817 -768.5207 314.6242 -143.0953 -84.8946 44051.7227 492.1328 482.1671 ENERGY: 15980 1451.2625 1794.7762 679.3913 19.5820 -8824.7414 -16.3035 0.0000 0.0000 4107.0949 -788.9379 312.5099 -367.3097 -873.6712 44181.1503 -845.9940 -778.5669 ENERGY: 15990 1449.9073 1813.5595 670.2492 27.9884 -8805.9981 -56.0667 0.0000 0.0000 4096.3079 -804.0525 311.6891 1303.0502 363.1477 44166.0988 -402.2363 -190.2977 TIMING: 16000 CPU: 1600.64, 0.0918198/step Wall: 1600.64, 0.0918198/step, 0.102022 hours remaining, 11104 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 16000 1412.2445 1819.6709 655.2057 27.8935 -8713.4020 -55.1466 0.0000 0.0000 4056.8140 -796.7199 308.6840 1243.1230 107.9356 44160.6604 334.4747 548.8823 WRITING COORDINATES TO DCD FILE AT STEP 16000 ENERGY: 16010 1432.5512 1830.1179 658.1533 20.7922 -8781.1714 -44.6448 0.0000 0.0000 4067.6211 -816.5805 309.5063 1227.2682 248.6792 44160.0564 -473.6218 -162.7199 ENERGY: 16020 1428.0490 1797.7928 654.9424 19.8909 -8737.5506 -41.5165 0.0000 0.0000 4056.6565 -821.7354 308.6720 867.4433 189.8877 44256.1921 632.4031 810.6653 ENERGY: 16030 1438.8289 1774.5574 662.5944 20.7184 -8727.3154 -93.5676 0.0000 0.0000 4086.8991 -837.2848 310.9732 -914.5501 -958.2825 44393.8051 -823.0302 -616.8710 ENERGY: 16040 1419.6047 1745.6204 666.7448 26.5145 -8683.5994 -97.0953 0.0000 0.0000 4078.5955 -843.6149 310.3414 -483.2863 -357.5607 44343.8314 -742.1776 -666.8370 ENERGY: 16050 1441.9130 1800.8414 665.9147 26.6899 -8733.3281 -60.6847 0.0000 0.0000 3998.5020 -860.1517 304.2470 -652.8149 -299.2956 44209.7286 -330.3204 -239.7560 ENERGY: 16060 1417.5817 1797.8620 658.5080 25.7841 -8782.1666 -51.8796 0.0000 0.0000 4099.4372 -834.8731 311.9272 -113.5371 40.6590 44012.4453 13.1211 127.1010 ENERGY: 16070 1419.3109 1762.7376 676.2005 23.2123 -8787.3795 -9.8810 0.0000 0.0000 4102.5211 -813.2781 312.1619 894.7691 854.8173 43895.3689 372.3071 443.3095 ENERGY: 16080 1416.7729 1754.9516 684.5780 28.1457 -8814.9909 -0.8671 0.0000 0.0000 4087.8973 -843.5124 311.0491 1089.4417 738.5640 43894.2964 1098.2044 1253.7812 ENERGY: 16090 1402.3599 1806.0128 665.7661 25.6972 -8755.7264 -69.9197 0.0000 0.0000 4118.7314 -807.0788 313.3953 263.1017 -616.9644 44041.2512 -223.1701 -121.5169 TIMING: 16100 CPU: 1609.85, 0.0921354/step Wall: 1609.85, 0.0921354/step, 0.0998133 hours remaining, 11104 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 16100 1428.5830 1844.4607 656.4614 25.6493 -8761.8031 -60.0970 0.0000 0.0000 4062.1669 -804.5788 309.0913 686.6842 -144.1582 44069.2094 -745.5442 -541.9694 WRITING COORDINATES TO DCD FILE AT STEP 16100 ENERGY: 16110 1415.0393 1795.3461 657.7642 21.5286 -8763.0614 -56.5139 0.0000 0.0000 4127.6153 -802.2819 314.0713 883.4522 154.3684 44032.2372 178.8448 367.8391 ENERGY: 16120 1424.8014 1782.1243 662.9498 23.7966 -8801.2359 -37.4736 0.0000 0.0000 4163.6951 -781.3423 316.8166 -1.9740 -340.9362 43982.5542 -630.9028 -510.5244 ENERGY: 16130 1470.2517 1817.7965 665.4134 22.4839 -8874.3399 -1.2033 0.0000 0.0000 4114.7364 -784.8612 313.0913 1016.1232 853.1145 43899.9971 424.1390 559.7641 ENERGY: 16140 1474.3854 1807.3776 668.9297 22.1754 -8875.6988 -23.2728 0.0000 0.0000 4117.2702 -808.8331 313.2841 -401.7733 -470.0749 44009.9247 375.3553 451.2232 ENERGY: 16150 1440.3350 1752.3079 669.2756 22.0596 -8748.7867 -70.2764 0.0000 0.0000 4140.6881 -794.3970 315.0660 -193.5205 -408.9219 44136.6952 -562.0479 -471.5427 ENERGY: 16160 1435.3383 1826.9124 664.0898 23.8979 -8746.9449 -101.0938 0.0000 0.0000 4087.0048 -810.7955 310.9812 377.8229 -156.4292 44196.3227 -294.2103 -192.9010 ENERGY: 16170 1423.4591 1831.7738 680.2402 24.9421 -8755.4564 -89.4522 0.0000 0.0000 4097.8828 -786.6106 311.8089 -334.4362 -981.7510 44233.6640 -751.6110 -557.6562 ENERGY: 16180 1434.3654 1804.4309 684.7748 19.2682 -8765.1447 -90.5637 0.0000 0.0000 4111.4599 -801.4091 312.8420 157.5788 -303.1385 44073.1716 -714.4089 -502.4978 ENERGY: 16190 1447.7133 1718.3004 685.6545 23.7917 -8756.8535 -78.1925 0.0000 0.0000 4152.2329 -807.3532 315.9445 -137.2124 -237.9080 43927.0562 -492.2688 -330.1886 Load balancing step 9 starting at 1635.860490 in 0 Info: Load balance cycle 9 using RefineOnly Info: numComputes: 401 Info: Balancing from 0 = 1.02 to 12=1.14 dCurOverload=1.13647 max=8.49925 avg=7.47865 Info: Refinement at overLoad=1.02 Info: min = 7.10616 processor 6 Info: max = 7.59336 processor 1 Info: total = 59.8292 average = 7.47865 TIMING: 16200 CPU: 1619.09, 0.0924166/step Wall: 1619.09, 0.0924166/step, 0.0975508 hours remaining, 11104 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 16200 1387.8019 1786.7601 667.9954 23.6322 -8810.4550 -27.4351 0.0000 0.0000 4168.7975 -802.9029 317.2049 1666.7466 1384.9740 43751.9722 669.4553 788.2330 WRITING COORDINATES TO DCD FILE AT STEP 16200 ENERGY: 16210 1423.3517 1819.1597 674.4808 23.6951 -8818.0897 -30.0296 0.0000 0.0000 4117.3851 -790.0470 313.2929 1244.7331 764.6854 43776.6805 958.9008 1057.8579 ENERGY: 16220 1419.2192 1852.4766 681.8572 21.4861 -8789.4306 -68.3834 0.0000 0.0000 4094.7698 -788.0050 311.5721 291.3830 -308.6363 43950.1023 73.5226 258.0862 ENERGY: 16230 1428.1728 1830.7441 682.2560 21.6459 -8744.6951 -80.2141 0.0000 0.0000 4099.5323 -762.5582 311.9344 -509.7397 -1013.0902 44048.3057 -888.3064 -734.5396 ENERGY: 16240 1438.1529 1831.4435 689.1774 25.9612 -8800.0962 -39.3580 0.0000 0.0000 4060.3808 -794.3385 308.9554 295.9063 74.1493 44026.9386 -605.2708 -427.8044 ENERGY: 16250 1426.4568 1799.3672 677.3369 19.8101 -8813.5481 -60.4952 0.0000 0.0000 4129.9558 -821.1165 314.2494 -1073.2808 -1300.6572 44000.4861 -383.2120 -275.6770 ENERGY: 16260 1404.5574 1830.4758 676.8236 25.8240 -8878.6133 -0.6657 0.0000 0.0000 4110.1838 -831.4143 312.7449 -101.6495 -450.5223 43821.3372 -1397.3183 -1322.0226 ENERGY: 16270 1407.4830 1764.6937 671.2013 20.1822 -8898.1160 44.3799 0.0000 0.0000 4179.5981 -810.5778 318.0267 2414.0129 1675.8714 43600.0678 1103.1887 1203.1036 ENERGY: 16280 1417.1346 1826.5080 684.4714 24.5552 -8859.1944 -21.8296 0.0000 0.0000 4121.4771 -806.8778 313.6042 880.0209 -417.2496 43704.4795 534.8781 637.2696 ENERGY: 16290 1420.6135 1813.0468 679.5328 20.7923 -8831.7307 -66.1850 0.0000 0.0000 4141.8884 -822.0419 315.1573 1789.6495 -10.6935 43774.8193 -470.0416 -288.0682 TIMING: 16300 CPU: 1628.09, 0.0899934/step Wall: 1628.09, 0.0899934/step, 0.0924932 hours remaining, 11104 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 16300 1442.3310 1848.7134 680.0164 20.0595 -8822.6827 -89.0484 0.0000 0.0000 4120.1462 -800.4645 313.5030 1507.3409 -49.6919 43839.1347 -417.6727 -125.4143 WRITING COORDINATES TO DCD FILE AT STEP 16300 ENERGY: 16310 1421.4157 1793.6761 689.6014 19.1501 -8838.7090 -49.5022 0.0000 0.0000 4159.3005 -805.0674 316.4822 402.4886 -596.7694 43891.2417 -413.7112 -193.8364 ENERGY: 16320 1416.8547 1836.4788 690.1913 18.5933 -8813.7517 -11.3914 0.0000 0.0000 4052.4267 -810.5984 308.3502 1056.9128 807.4885 43838.9852 -81.0224 117.1665 ENERGY: 16330 1426.9060 1809.0188 692.6302 27.5262 -8865.8206 -17.6049 0.0000 0.0000 4113.1136 -814.2307 312.9679 -48.1868 241.4121 43927.2096 760.1636 818.8290 ENERGY: 16340 1456.4332 1808.7482 697.0442 17.4840 -8816.8475 -64.9982 0.0000 0.0000 4106.9853 -795.1507 312.5016 -1265.2013 -1022.8325 44128.9669 -554.8900 -565.8141 ENERGY: 16350 1411.7951 1853.9564 698.9083 21.5247 -8786.4534 -85.3991 0.0000 0.0000 4084.4006 -801.2674 310.7831 808.4407 339.0167 44145.9489 -302.0146 -282.1542 ENERGY: 16360 1431.9263 1829.3901 699.1579 19.5847 -8777.3881 -136.6989 0.0000 0.0000 4108.2598 -825.7682 312.5985 614.3849 -503.1591 44272.9243 268.7152 438.2512 ENERGY: 16370 1429.1477 1827.4230 679.3771 29.2853 -8798.2345 -125.9036 0.0000 0.0000 4084.6783 -874.2269 310.8042 -363.5124 -1652.4678 44257.7027 -1765.2618 -1531.1321 ENERGY: 16380 1435.5112 1811.5538 669.9170 26.6129 -8801.0365 -44.3459 0.0000 0.0000 4041.7510 -860.0365 307.5379 2096.1433 1074.3049 44052.8860 128.4330 394.0381 ENERGY: 16390 1448.0576 1762.6353 666.9219 18.3699 -8851.4409 -53.4222 0.0000 0.0000 4130.7560 -878.1224 314.3103 -380.5231 -1010.5706 44025.2950 -214.9138 28.3559 TIMING: 16400 CPU: 1637.09, 0.0900078/step Wall: 1637.09, 0.0900078/step, 0.0900078 hours remaining, 11104 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 16400 1440.9093 1836.9508 679.5432 24.4893 -8878.7863 -16.5054 0.0000 0.0000 4034.9172 -878.4819 307.0179 -578.0060 -545.7883 43877.2893 -1258.9553 -1055.3342 WRITING COORDINATES TO DCD FILE AT STEP 16400 ENERGY: 16410 1420.7574 1810.4348 659.0061 16.5178 -8896.5913 4.2763 0.0000 0.0000 4120.7802 -864.8188 313.5512 199.7311 911.7055 43731.0697 195.0483 344.9397 ENERGY: 16420 1420.4446 1813.9079 656.3788 29.4310 -8864.2257 -29.1289 0.0000 0.0000 4128.4483 -844.7440 314.1347 -1480.3866 -488.6203 43725.6160 281.8280 345.9881 ENERGY: 16430 1443.7067 1833.8327 664.6903 21.0205 -8852.4136 -49.2731 0.0000 0.0000 4100.3933 -838.0432 312.0000 -254.5857 415.8157 43690.6048 -157.4383 -175.7305 ENERGY: 16440 1414.9085 1845.0085 680.3628 25.6675 -8837.2129 -57.0141 0.0000 0.0000 4096.1654 -832.1143 311.6783 50.7613 -33.5222 43718.3703 558.5774 584.9669 ENERGY: 16450 1439.1020 1841.5471 676.0740 20.3607 -8845.1862 -81.6021 0.0000 0.0000 4154.7541 -794.9504 316.1363 779.2101 -314.9374 43764.8574 -591.4487 -453.3378 ENERGY: 16460 1407.5761 1810.9489 678.0242 23.4895 -8814.5990 -89.8494 0.0000 0.0000 4173.2283 -811.1814 317.5420 1397.6887 -341.4480 43751.1664 -379.4519 -151.7468 ENERGY: 16470 1444.8813 1865.4383 668.8925 25.9010 -8814.9618 -76.1513 0.0000 0.0000 4093.1433 -792.8567 311.4483 1956.2496 285.2125 43722.8789 -582.5882 -202.0587 ENERGY: 16480 1473.5587 1833.8311 664.1180 21.8256 -8867.4136 -39.6819 0.0000 0.0000 4107.9647 -805.7974 312.5761 642.4064 -193.2207 43720.8089 -105.3661 210.4738 ENERGY: 16490 1433.1915 1838.3859 675.5061 20.0836 -8890.0552 -33.9301 0.0000 0.0000 4159.0902 -797.7281 316.4662 542.7788 559.6230 43694.8486 -18.5672 196.4961 TIMING: 16500 CPU: 1646.19, 0.0909715/step Wall: 1646.19, 0.0909715/step, 0.0884445 hours remaining, 11104 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 16500 1414.3132 1858.2817 677.6355 16.6950 -8869.8415 -25.9086 0.0000 0.0000 4133.1141 -795.7105 314.4897 -659.3363 -64.2161 43696.6432 318.1668 395.2415 WRITING COORDINATES TO DCD FILE AT STEP 16500 ENERGY: 16510 1432.3264 1867.5240 681.3123 22.4630 -8847.2822 -42.2790 0.0000 0.0000 4071.1440 -814.7916 309.7744 -1484.1571 -760.3302 43721.8764 -420.3203 -435.4901 ENERGY: 16520 1434.1384 1849.0393 677.4031 22.4700 -8908.9979 -23.3753 0.0000 0.0000 4150.5142 -798.8082 315.8137 -145.4154 88.2422 43629.7228 -564.3268 -593.3525 ENERGY: 16530 1454.3745 1849.9507 660.5635 27.4376 -8896.3718 -51.8442 0.0000 0.0000 4184.1347 -771.7549 318.3719 1334.9647 700.4216 43537.7483 684.7094 731.0661 ENERGY: 16540 1429.3544 1831.8178 670.9611 23.0240 -8876.6420 -18.5878 0.0000 0.0000 4144.9547 -795.1178 315.3907 1616.8584 7.5638 43499.7537 -122.1318 52.9686 ENERGY: 16550 1397.2399 1835.7367 672.6050 29.8642 -8904.4897 -1.2998 0.0000 0.0000 4167.1354 -803.2082 317.0784 2015.4389 204.9142 43446.3598 -323.0663 -1.3105 ENERGY: 16560 1399.7488 1848.4412 674.7064 22.1795 -8918.3132 -3.7765 0.0000 0.0000 4160.7168 -816.2969 316.5900 2726.6679 1364.0474 43415.3312 664.1928 976.3764 ENERGY: 16570 1425.2335 1816.8355 684.6411 26.6364 -8815.5294 -95.6279 0.0000 0.0000 4158.8100 -799.0008 316.4449 431.0609 -158.4941 43558.2555 423.4086 651.8612 ENERGY: 16580 1427.5264 1849.1847 690.7261 30.1046 -8779.0663 -130.8166 0.0000 0.0000 4127.3888 -784.9523 314.0541 -621.9964 -478.8505 43680.4151 -994.0244 -870.8534 ENERGY: 16590 1429.7365 1895.1172 668.7485 27.4420 -8754.6609 -123.7957 0.0000 0.0000 4050.5196 -806.8928 308.2051 -439.9420 109.1369 43665.9841 18.2940 66.4948 TIMING: 16600 CPU: 1655.34, 0.0915652/step Wall: 1655.34, 0.0915652/step, 0.0864782 hours remaining, 11104 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 16600 1425.7587 1842.3415 688.8003 26.6263 -8794.0884 -128.9829 0.0000 0.0000 4119.2749 -820.2698 313.4367 -1155.4165 -981.7455 43665.4042 -334.2198 -370.1026 WRITING COORDINATES TO DCD FILE AT STEP 16600 ENERGY: 16610 1416.9826 1833.1486 690.8811 25.6895 -8808.2407 -123.0683 0.0000 0.0000 4158.2595 -806.3478 316.4030 32.1654 -442.7562 43625.9441 -834.4964 -805.2887 ENERGY: 16620 1404.9883 1826.4858 680.0928 18.9523 -8863.7227 -39.8250 0.0000 0.0000 4128.5075 -844.5210 314.1392 2197.2565 830.1074 43494.2375 420.9557 529.6789 ENERGY: 16630 1405.5413 1829.4959 684.5932 24.3280 -8861.0744 -42.9606 0.0000 0.0000 4120.7250 -839.3516 313.5470 1052.9947 -924.5056 43560.9943 -371.4063 -163.6177 ENERGY: 16640 1406.4372 1853.4205 684.1573 24.6967 -8903.7424 -31.4488 0.0000 0.0000 4128.3131 -838.1663 314.1244 2926.9953 666.5515 43538.6654 -619.4919 -327.5510 ENERGY: 16650 1385.9985 1888.6640 674.1318 26.7879 -8846.5733 -46.7176 0.0000 0.0000 4054.7709 -862.9377 308.5285 2082.7734 222.0808 43576.5964 461.0285 767.9828 ENERGY: 16660 1426.3555 1837.3472 672.2631 28.0084 -8860.0747 -73.9339 0.0000 0.0000 4122.8608 -847.1737 313.7095 -109.8522 -1214.8225 43672.7050 -1117.9954 -859.1504 ENERGY: 16670 1416.3226 1832.5143 676.9991 25.2675 -8861.4293 -41.5588 0.0000 0.0000 4105.1274 -846.7573 312.3602 1015.5045 776.9399 43628.7705 -477.5971 -331.7932 ENERGY: 16680 1402.1906 1906.3690 687.9575 21.8919 -8904.2996 -38.9346 0.0000 0.0000 4068.2991 -856.5261 309.5579 -461.7143 -85.4515 43709.7325 812.4314 877.8914 ENERGY: 16690 1412.1948 1851.9444 687.0452 22.4356 -8900.7250 -46.6616 0.0000 0.0000 4086.8980 -886.8686 310.9731 -1520.8214 -1204.4028 43804.4611 -1032.1575 -1034.1181 TIMING: 16700 CPU: 1664.5, 0.0915476/step Wall: 1664.5, 0.0915476/step, 0.0839187 hours remaining, 11104 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 16700 1402.8981 1835.1956 677.1277 25.0545 -8851.2938 -45.4426 0.0000 0.0000 4098.7748 -857.6857 311.8768 368.9337 344.1534 43774.5259 -238.7427 -220.6661 WRITING COORDINATES TO DCD FILE AT STEP 16700 ENERGY: 16710 1381.6820 1886.3519 674.5379 27.4820 -8853.4144 -55.5221 0.0000 0.0000 4095.7669 -843.1158 311.6479 239.7094 -515.6051 43774.3193 -122.8998 -36.6905 ENERGY: 16720 1400.3274 1831.0519 680.3021 27.5614 -8897.4470 -18.4056 0.0000 0.0000 4114.8103 -861.7996 313.0970 1201.4190 -103.0047 43635.8994 -775.6494 -659.3567 ENERGY: 16730 1393.8517 1781.3263 684.5696 23.9857 -8938.9557 -0.7565 0.0000 0.0000 4160.0718 -895.9071 316.5409 2352.8632 835.0052 43507.9850 338.5490 568.1900 ENERGY: 16740 1408.0968 1780.5535 676.0928 23.0129 -8898.9241 -41.3301 0.0000 0.0000 4128.3093 -924.1888 314.1241 922.0008 -596.2734 43565.4216 -152.5667 50.1408 ENERGY: 16750 1381.5900 1797.7325 680.2616 27.4029 -8908.2059 3.3535 0.0000 0.0000 4095.4352 -922.4301 311.6227 1538.6702 322.6400 43528.5982 -595.1752 -401.9334 ENERGY: 16760 1391.1952 1797.3974 680.2593 22.0002 -8924.7331 21.0519 0.0000 0.0000 4072.4476 -940.3815 309.8736 2409.3919 1403.5432 43560.5652 1488.1854 1639.2929 ENERGY: 16770 1421.3865 1855.6435 683.5568 22.8553 -8899.8825 -41.6593 0.0000 0.0000 4042.0318 -916.0679 307.5592 -277.0696 -944.0913 43745.5511 -166.6189 -16.2493 ENERGY: 16780 1422.8091 1824.8047 671.5509 23.3439 -8856.3686 -53.1164 0.0000 0.0000 4078.3685 -888.6077 310.3241 138.2391 -584.6760 43838.5195 -1059.8324 -973.0023 ENERGY: 16790 1372.6892 1847.3875 674.1594 29.3204 -8912.3622 -18.2258 0.0000 0.0000 4113.4978 -893.5335 312.9971 1102.7588 303.7907 43802.4538 -32.4716 54.0061 TIMING: 16800 CPU: 1673.56, 0.090625/step Wall: 1673.56, 0.090625/step, 0.0805556 hours remaining, 11104 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 16800 1392.2624 1854.0591 689.1345 23.8287 -8926.2542 16.9035 0.0000 0.0000 4013.2667 -936.7993 305.3705 686.9819 -391.3998 43751.4234 -158.0518 1.5561 WRITING COORDINATES TO DCD FILE AT STEP 16800 ENERGY: 16810 1423.8029 1789.0089 706.5844 20.9844 -8894.8174 36.0420 0.0000 0.0000 3999.0051 -919.3898 304.2853 1310.8590 248.1089 43617.4182 -205.6994 -58.4526 ENERGY: 16820 1396.7071 1770.5305 700.6057 23.0127 -8927.7825 15.1818 0.0000 0.0000 4095.8519 -925.8927 311.6544 1276.1718 85.7513 43473.5397 213.5884 387.4550 ENERGY: 16830 1392.2511 1785.7413 685.5737 23.4298 -8950.4856 -10.2376 0.0000 0.0000 4148.4254 -925.3020 315.6547 1669.4368 331.5988 43415.0218 -29.5333 118.6892 ENERGY: 16840 1378.5714 1821.4088 682.1821 30.0188 -8926.6235 -56.1796 0.0000 0.0000 4166.9079 -903.7141 317.0611 1006.9528 -231.7005 43474.7740 -69.1096 85.6315 ENERGY: 16850 1377.4818 1766.1389 683.2331 15.3811 -8841.4802 -69.2339 0.0000 0.0000 4159.8435 -908.6357 316.5235 1886.1863 708.1474 43529.8121 159.6743 327.1230 ENERGY: 16860 1393.1064 1864.1145 670.2980 19.9758 -8857.1272 -59.9940 0.0000 0.0000 4066.9709 -902.6556 309.4568 682.3033 -404.6202 43642.4352 -182.0561 -29.9163 ENERGY: 16870 1413.5870 1830.9339 663.8486 15.8546 -8826.4930 -62.1229 0.0000 0.0000 4071.0333 -893.3585 309.7660 1081.5021 236.1575 43641.5064 -234.9709 -34.6488 ENERGY: 16880 1402.4466 1819.5794 683.3842 26.1972 -8841.9779 -54.0710 0.0000 0.0000 4039.9956 -924.4460 307.4043 747.5944 175.0501 43638.7729 234.2623 370.3134 ENERGY: 16890 1407.7851 1798.3384 684.8369 20.7690 -8831.4383 -89.4756 0.0000 0.0000 4087.8244 -921.3601 311.0436 -809.4180 -1269.9477 43720.4701 -767.2058 -648.0582 TIMING: 16900 CPU: 1682.67, 0.0910467/step Wall: 1682.67, 0.0910467/step, 0.0784013 hours remaining, 11104 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 16900 1379.3466 1793.8243 679.8162 21.9249 -8866.5776 -37.1604 0.0000 0.0000 4095.7414 -933.0845 311.6460 1329.4378 620.9752 43575.2964 -513.0945 -461.6883 WRITING COORDINATES TO DCD FILE AT STEP 16900 ENERGY: 16910 1426.0802 1776.0392 675.8625 17.9418 -8911.9797 -26.9641 0.0000 0.0000 4102.4071 -940.6130 312.1532 1062.4153 -197.5500 43548.8342 416.7524 508.3384 ENERGY: 16920 1417.2053 1784.3041 678.4716 23.4655 -8877.5471 -22.8920 0.0000 0.0000 4055.8680 -941.1246 308.6120 1691.4182 -61.3981 43515.6983 -901.5774 -692.8172 ENERGY: 16930 1385.1187 1773.9606 672.6490 21.8938 -8878.5350 -25.8838 0.0000 0.0000 4095.0542 -955.7427 311.5937 2861.8050 934.9370 43514.1501 548.9714 751.6265 ENERGY: 16940 1409.6399 1801.0963 664.1925 23.1037 -8904.6228 -36.3256 0.0000 0.0000 4084.3516 -958.5644 310.7793 1115.6427 -545.3984 43596.5520 -251.5448 -13.9993 ENERGY: 16950 1365.4534 1782.7940 677.2686 21.9816 -8882.7265 -16.0981 0.0000 0.0000 4108.3258 -943.0011 312.6036 1482.5871 205.3580 43618.6847 -390.4948 -217.5933 ENERGY: 16960 1403.5932 1814.3866 663.8097 19.8019 -8862.5957 -57.3025 0.0000 0.0000 4041.5050 -976.8018 307.5191 140.8757 -555.0013 43700.6734 -293.3809 -140.4857 ENERGY: 16970 1431.1609 1792.5864 662.0350 20.8285 -8862.9784 -55.4652 0.0000 0.0000 4036.5731 -975.2597 307.1439 -496.2502 -925.9844 43700.1588 -1022.7990 -936.0933 ENERGY: 16980 1410.8874 1827.3424 674.9619 21.1988 -8862.7309 -36.1370 0.0000 0.0000 4006.5129 -957.9644 304.8566 858.3399 458.3576 43558.9988 3.3720 10.3258 ENERGY: 16990 1399.0598 1810.9769 670.7154 26.7650 -8933.0185 -5.0359 0.0000 0.0000 4092.5567 -937.9806 311.4037 856.5916 12.3149 43446.7571 252.6747 303.6445 TIMING: 17000 CPU: 1691.77, 0.0909831/step Wall: 1691.77, 0.0909831/step, 0.0758193 hours remaining, 11104 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 17000 1415.7883 1838.4397 665.0315 20.6867 -8914.8510 20.0621 0.0000 0.0000 4023.4119 -931.4308 306.1424 1878.4152 382.3553 43353.4681 175.7167 280.6140 WRITING COORDINATES TO DCD FILE AT STEP 17000 ENERGY: 17010 1411.9882 1775.0611 656.7492 26.9168 -8938.2675 17.3452 0.0000 0.0000 4125.3275 -924.8796 313.8972 2765.9931 886.8876 43326.9827 430.1613 607.4682 ENERGY: 17020 1441.4294 1830.8700 666.4511 22.1443 -8948.3017 17.6016 0.0000 0.0000 4012.4743 -957.3310 305.3102 2103.8040 157.6558 43403.2077 541.1790 770.0460 ENERGY: 17030 1449.5190 1793.8569 649.4407 21.6656 -8885.6338 -47.4682 0.0000 0.0000 4066.4449 -952.1748 309.4168 962.5199 -612.5191 43479.1275 -701.5071 -484.9460 ENERGY: 17040 1405.5734 1842.0255 654.1158 26.1702 -8884.0562 -87.7734 0.0000 0.0000 4112.3557 -931.5890 312.9102 1144.0037 106.2319 43553.8244 -465.9578 -246.6994 ENERGY: 17050 1405.2794 1810.8282 669.5245 26.2364 -8868.2945 -90.6048 0.0000 0.0000 4136.1551 -910.8757 314.7211 -778.5574 -1253.6813 43637.6889 -742.2725 -593.3851 ENERGY: 17060 1453.1490 1870.6229 653.5401 26.8277 -8845.3890 -32.2179 0.0000 0.0000 3973.6451 -899.8222 302.3557 139.6371 218.1173 43540.5823 -920.1279 -811.7741 ENERGY: 17070 1435.7108 1822.5306 658.4102 28.4549 -8913.1343 7.6865 0.0000 0.0000 4079.5496 -880.7917 310.4140 778.1593 866.4293 43460.1632 873.9574 888.9672 ENERGY: 17080 1414.1309 1858.8544 663.0615 21.5576 -8850.8778 -61.2661 0.0000 0.0000 4099.0905 -855.4490 311.9008 -269.3596 -598.3295 43631.7446 -38.1331 -3.0917 ENERGY: 17090 1377.8313 1803.4951 669.6342 24.6060 -8780.7937 -93.3896 0.0000 0.0000 4154.2333 -844.3834 316.0967 1440.9575 134.3407 43705.0409 -216.2949 -176.7098 TIMING: 17100 CPU: 1700.78, 0.0901816/step Wall: 1700.78, 0.0901816/step, 0.0726463 hours remaining, 11104 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 17100 1408.6885 1898.6714 655.9584 29.7487 -8823.8471 -113.0446 0.0000 0.0000 4054.1959 -889.6289 308.4848 164.8669 -1794.4088 43738.3001 -1197.8854 -982.0719 WRITING COORDINATES TO DCD FILE AT STEP 17100 ENERGY: 17110 1408.3035 1864.6708 656.2880 22.8858 -8875.3091 -45.1297 0.0000 0.0000 4057.2577 -911.0329 308.7178 1689.2400 -339.3795 43554.6400 -1592.2457 -1305.8480 ENERGY: 17120 1389.3906 1868.8217 660.0460 25.6421 -8912.4681 18.3490 0.0000 0.0000 4065.2016 -885.0172 309.3222 3712.0353 2117.9707 43315.2201 1327.3944 1628.1150 ENERGY: 17130 1378.1861 1818.0180 649.6454 25.0009 -8903.1770 -21.9916 0.0000 0.0000 4162.0298 -892.2884 316.6899 622.0605 -409.9388 43429.7974 326.7625 562.7325 ENERGY: 17140 1357.5294 1849.5330 663.9945 26.8860 -8849.0238 -68.2176 0.0000 0.0000 4109.5531 -909.7453 312.6969 177.3306 -99.6586 43545.1460 -576.7273 -499.5248 ENERGY: 17150 1415.9825 1848.2785 659.8748 23.7633 -8878.6903 -52.1410 0.0000 0.0000 4095.2834 -887.6489 311.6112 905.8662 909.1599 43632.9922 590.5528 637.7537 ENERGY: 17160 1436.6538 1800.0306 665.0554 22.2980 -8787.0338 -89.1353 0.0000 0.0000 4067.1714 -884.9599 309.4721 -991.6474 -1281.2487 43903.7751 -221.8241 -223.7734 ENERGY: 17170 1366.6084 1815.8710 658.0178 25.6051 -8789.5879 -74.3647 0.0000 0.0000 4099.8894 -897.9609 311.9616 14.7843 -1009.4283 43911.6744 -1340.5096 -1293.6590 ENERGY: 17180 1350.8498 1872.1366 653.9878 21.9813 -8877.2563 -50.6803 0.0000 0.0000 4121.7495 -907.2317 313.6250 2867.7084 1091.3398 43756.4451 235.2051 414.7611 ENERGY: 17190 1393.7029 1787.7279 663.0586 24.5442 -8882.8368 -25.6270 0.0000 0.0000 4144.6283 -894.8018 315.3658 1594.2453 -278.2214 43753.4836 111.5250 325.7670 TIMING: 17200 CPU: 1709.8, 0.0901452/step Wall: 1709.8, 0.0901452/step, 0.0701129 hours remaining, 11104 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 17200 1381.4654 1757.3386 646.8412 23.3024 -8877.3583 -11.4874 0.0000 0.0000 4161.0371 -918.8610 316.6144 2497.2327 746.2381 43721.2836 -117.9573 99.1824 WRITING COORDINATES TO DCD FILE AT STEP 17200 ENERGY: 17210 1391.0256 1793.0171 638.7024 25.3958 -8863.0836 -31.9934 0.0000 0.0000 4123.4919 -923.4442 313.7575 1408.6404 -12.0784 43811.3028 328.7938 547.0749 ENERGY: 17220 1372.9044 1816.8815 655.6152 22.6566 -8833.4773 -95.5765 0.0000 0.0000 4143.4705 -917.5257 315.2777 399.3517 -674.7085 43977.0171 -912.8943 -732.2752 ENERGY: 17230 1337.9423 1809.5239 657.1215 23.2742 -8787.4131 -84.8629 0.0000 0.0000 4125.9726 -918.4416 313.9463 1321.0381 637.0094 44003.7963 -20.7986 85.9222 ENERGY: 17240 1390.3490 1809.4470 649.7912 19.1230 -8755.2648 -108.8024 0.0000 0.0000 4074.4922 -920.8649 310.0291 -1097.1538 -1620.5798 44131.3362 -162.3081 -117.8768 ENERGY: 17250 1370.7184 1830.4942 636.4740 22.0953 -8795.2234 -102.3548 0.0000 0.0000 4111.9680 -925.8282 312.8807 -860.2085 -1601.0946 44053.3721 -2216.2967 -2142.9224 ENERGY: 17260 1332.3255 1816.9955 641.6929 28.0525 -8852.5180 4.9782 0.0000 0.0000 4114.7880 -913.6854 313.0953 4136.6092 2849.9728 43685.5790 1720.3114 1770.7233 ENERGY: 17270 1358.8127 1818.0639 646.5997 27.7735 -8801.3263 -34.1956 0.0000 0.0000 4042.9160 -941.3561 307.6265 1516.9444 -57.7784 43719.2331 1056.7227 1247.8615 ENERGY: 17280 1341.2389 1775.0392 655.2519 29.7796 -8841.7749 -34.1300 0.0000 0.0000 4141.8361 -932.7592 315.1534 2291.1848 458.2138 43753.1899 -343.2344 -168.8689 ENERGY: 17290 1366.2085 1831.8773 645.7799 21.7250 -8847.4970 -67.1714 0.0000 0.0000 4138.1431 -910.9347 314.8724 1564.8943 131.0879 43798.9394 296.2934 538.6529 TIMING: 17300 CPU: 1718.84, 0.0903739/step Wall: 1718.84, 0.0903739/step, 0.0677804 hours remaining, 11104 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 17300 1378.3284 1812.2567 645.4705 24.5238 -8817.3104 -99.7552 0.0000 0.0000 4164.3374 -892.1489 316.8655 464.7273 -837.1146 43931.6992 -957.2927 -792.4273 WRITING COORDINATES TO DCD FILE AT STEP 17300 ENERGY: 17310 1383.1395 1802.7719 643.1490 26.1626 -8806.0088 -59.7540 0.0000 0.0000 4122.2203 -888.3196 313.6608 461.8088 -414.4839 43891.7433 -640.2365 -524.6294 ENERGY: 17320 1367.0585 1829.4200 650.5528 20.3171 -8916.6685 1.2156 0.0000 0.0000 4140.3039 -907.8004 315.0368 1241.1368 291.8425 43682.4342 -279.1215 -119.5612 ENERGY: 17330 1392.9255 1894.6060 647.8509 24.7970 -8995.5468 45.8513 0.0000 0.0000 4110.3826 -879.1334 312.7601 1166.3321 296.5615 43586.1741 151.8359 249.9695 ENERGY: 17340 1409.9401 1787.7948 652.2510 20.9497 -8977.0882 40.1908 0.0000 0.0000 4200.1160 -865.8458 319.5879 905.4789 125.3095 43632.9250 104.9571 255.2650 ENERGY: 17350 1439.0392 1829.4371 669.9898 24.0004 -8967.7644 47.9850 0.0000 0.0000 4064.9157 -892.3972 309.3005 715.8355 -41.5851 43684.1457 49.5366 137.4042 ENERGY: 17360 1409.2513 1798.1498 660.3473 26.5604 -8967.1168 -11.5649 0.0000 0.0000 4183.6647 -900.7082 318.3361 288.7059 -731.3101 43731.2091 -394.7902 -288.6267 ENERGY: 17370 1363.8113 1868.1681 660.3022 21.0983 -8933.9388 -46.1484 0.0000 0.0000 4171.4373 -895.2700 317.4057 2038.1953 697.9253 43689.1233 -53.8463 123.1376 ENERGY: 17380 1396.8873 1818.3141 652.0150 21.2731 -8879.8751 -55.1024 0.0000 0.0000 4115.5633 -930.9249 313.1543 1124.8004 -186.6419 43693.6401 244.0090 456.6649 ENERGY: 17390 1425.4401 1807.8288 652.4266 22.4713 -8861.4475 -38.2706 0.0000 0.0000 4062.2960 -929.2553 309.1011 711.8215 -350.8301 43698.3604 -846.7378 -646.7579 TIMING: 17400 CPU: 1727.89, 0.0905387/step Wall: 1727.89, 0.0905387/step, 0.0653891 hours remaining, 11104 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 17400 1379.5125 1830.4605 645.1224 28.0793 -8870.3837 -27.7259 0.0000 0.0000 4116.2168 -898.7181 313.2040 1287.6726 295.6954 43660.5931 192.3453 311.0367 WRITING COORDINATES TO DCD FILE AT STEP 17400 ENERGY: 17410 1385.6505 1824.5769 646.4395 22.7206 -8858.1940 -61.4662 0.0000 0.0000 4141.6706 -898.6023 315.1408 -256.5832 -1173.6937 43718.7601 -636.5283 -508.6178 ENERGY: 17420 1395.0174 1795.0150 663.0031 20.8980 -8867.4348 -41.7166 0.0000 0.0000 4102.8533 -932.3646 312.1871 870.1331 -59.6390 43659.2834 -693.4237 -535.3786 ENERGY: 17430 1393.8870 1822.8396 656.1200 19.9166 -8848.5750 -46.3180 0.0000 0.0000 4052.9050 -949.2248 308.3866 705.3515 -102.0246 43615.1247 -61.6279 38.0818 ENERGY: 17440 1407.7685 1860.9962 669.4102 19.6892 -8925.7265 -48.7755 0.0000 0.0000 4030.4670 -986.1708 306.6793 1506.0761 499.4200 43613.8912 140.2640 327.1065 ENERGY: 17450 1406.7128 1803.3801 667.9236 23.3412 -8841.7869 -88.5298 0.0000 0.0000 4060.6069 -968.3521 308.9726 834.2873 -142.6844 43773.4940 132.1986 242.5833 ENERGY: 17460 1409.3284 1799.0657 654.9532 20.5571 -8744.2529 -159.3649 0.0000 0.0000 4085.9879 -933.7255 310.9039 -226.3164 -1062.8751 43955.5651 -1111.7348 -916.0304 ENERGY: 17470 1412.3187 1765.0242 661.1965 19.8985 -8740.5547 -124.7688 0.0000 0.0000 4047.0793 -959.8063 307.9433 89.8201 -859.8035 43972.3479 -995.6524 -924.6708 ENERGY: 17480 1400.8773 1782.8754 658.0820 23.6870 -8845.8181 -54.6954 0.0000 0.0000 4087.5372 -947.4546 311.0217 1682.6512 678.5899 43813.0206 -242.3992 -41.0489 ENERGY: 17490 1405.2273 1803.9940 661.9694 20.7150 -8857.3296 -52.8658 0.0000 0.0000 4066.4152 -951.8745 309.4146 1786.5223 474.3232 43791.7008 711.4127 830.9735 TIMING: 17500 CPU: 1736.89, 0.0900195/step Wall: 1736.89, 0.0900195/step, 0.0625135 hours remaining, 11104 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 17500 1375.1173 1789.9335 665.5358 20.6991 -8800.6570 -40.3238 0.0000 0.0000 4026.6629 -963.0322 306.3898 465.9309 -636.2987 43859.4654 -550.3096 -342.8449 WRITING COORDINATES TO DCD FILE AT STEP 17500 ENERGY: 17510 1408.6348 1796.7303 671.9893 24.1011 -8848.1696 -44.1826 0.0000 0.0000 4033.2910 -957.6058 306.8941 1594.7593 509.8103 43823.8893 -195.6532 8.1922 ENERGY: 17520 1431.0354 1821.9399 677.5785 22.7913 -8893.0359 -49.8628 0.0000 0.0000 4059.9322 -929.6214 308.9213 729.2920 -48.2460 43852.2374 205.2629 388.3229 ENERGY: 17530 1402.7032 1733.1371 670.5001 19.5575 -8822.9039 -51.2399 0.0000 0.0000 4144.6227 -903.6233 315.3654 546.4180 -106.3217 43881.6946 -358.3703 -221.6153 ENERGY: 17540 1389.5546 1840.9502 689.7464 19.7798 -8847.5824 -46.1476 0.0000 0.0000 4030.1765 -923.5225 306.6572 1253.8013 583.0178 43839.8687 24.6282 124.5308 ENERGY: 17550 1391.1958 1773.4205 672.2602 21.0214 -8830.8933 -65.4095 0.0000 0.0000 4087.7615 -950.6433 311.0388 1381.3133 632.1020 43850.2129 583.9113 731.4736 ENERGY: 17560 1371.3777 1855.5311 679.2707 24.2097 -8788.0211 -88.7073 0.0000 0.0000 3994.7689 -951.5703 303.9630 325.8947 -514.3114 43959.4701 -185.6317 -84.1101 ENERGY: 17570 1366.3565 1778.6682 669.0205 18.1838 -8804.2894 -93.5802 0.0000 0.0000 4117.4279 -948.2126 313.2961 721.6350 -301.4581 43953.5655 -505.2894 -409.3563 ENERGY: 17580 1382.3136 1841.6383 661.5803 19.7407 -8820.8351 -80.1929 0.0000 0.0000 4041.3607 -954.3945 307.5082 649.9177 -578.8966 43910.5501 -650.2119 -493.4761 ENERGY: 17590 1383.0053 1765.9622 667.4974 18.3418 -8925.4642 -22.0105 0.0000 0.0000 4165.3507 -947.3173 316.9426 795.8293 -739.4210 43762.2920 -604.9252 -482.2861 TIMING: 17600 CPU: 1745.97, 0.0908336/step Wall: 1745.97, 0.0908336/step, 0.0605557 hours remaining, 11104 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 17600 1387.3141 1783.5088 671.9665 17.4795 -9029.6407 63.5299 0.0000 0.0000 4192.7529 -913.0890 319.0276 2461.9905 953.6151 43460.4779 -112.1670 116.0435 WRITING COORDINATES TO DCD FILE AT STEP 17600 ENERGY: 17610 1351.9957 1777.8519 697.8390 24.7523 -8967.4346 57.5985 0.0000 0.0000 4141.4916 -915.9055 315.1271 2944.4189 1539.2778 43367.1843 1250.5411 1410.1938 ENERGY: 17620 1392.0123 1816.1697 679.3428 19.8063 -8947.5017 -20.2402 0.0000 0.0000 4154.6655 -905.7453 316.1296 1207.8899 77.6122 43567.5262 341.7250 461.8581 ENERGY: 17630 1334.7164 1813.2866 685.9183 25.3820 -8854.3589 -77.6461 0.0000 0.0000 4155.4031 -917.2985 316.1857 2364.3219 1111.4590 43722.9909 665.8565 794.9648 ENERGY: 17640 1358.7796 1855.2853 688.2822 15.9441 -8799.3877 -145.5036 0.0000 0.0000 4115.6523 -910.9478 313.1610 -96.1583 -1130.4007 43981.9994 -310.7752 -169.7868 ENERGY: 17650 1399.7890 1773.7330 685.7064 19.9988 -8775.7370 -118.5756 0.0000 0.0000 4089.5714 -925.5141 311.1765 -460.2359 -1413.4279 43981.2242 -1471.2748 -1353.5921 ENERGY: 17660 1408.1032 1838.1883 697.1962 19.9460 -8829.9428 -81.2850 0.0000 0.0000 4034.9002 -912.8938 307.0166 1313.2133 358.3547 43721.3195 -488.6617 -417.9910 ENERGY: 17670 1422.9087 1811.1976 675.1357 18.5219 -8933.0265 -32.4768 0.0000 0.0000 4141.8365 -895.9029 315.1534 1661.4853 477.9515 43581.0821 456.8453 587.6006 ENERGY: 17680 1404.4742 1882.2136 679.4081 25.3661 -8905.3954 4.8068 0.0000 0.0000 4014.6427 -894.4838 305.4752 1513.5352 313.6443 43522.9111 108.3133 282.6779 ENERGY: 17690 1442.1050 1788.3989 685.0120 21.0255 -8939.5685 0.0757 0.0000 0.0000 4102.7859 -900.1655 312.1820 2009.9931 843.7355 43511.7382 596.8736 732.3214 TIMING: 17700 CPU: 1755.1, 0.0912894/step Wall: 1755.1, 0.0912894/step, 0.0583238 hours remaining, 11104 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 17700 1404.7301 1814.5595 687.0655 23.5081 -8849.4238 -22.2238 0.0000 0.0000 4021.1606 -920.6238 305.9711 945.2672 -212.2897 43641.9463 100.1147 253.6151 WRITING COORDINATES TO DCD FILE AT STEP 17700 ENERGY: 17710 1383.7131 1855.2663 684.6367 24.5928 -8882.3762 -56.6452 0.0000 0.0000 4078.0070 -912.8055 310.2966 1006.5431 -120.2351 43694.2227 -445.1403 -290.8107 ENERGY: 17720 1408.7992 1823.6727 682.5969 22.2676 -8865.1962 -61.6746 0.0000 0.0000 4078.0885 -911.4459 310.3028 663.1631 -99.2012 43768.0319 -475.1218 -284.9709 ENERGY: 17730 1371.5573 1792.0631 697.1219 24.0853 -8824.8732 -83.6593 0.0000 0.0000 4113.3543 -910.3506 312.9862 -685.1043 -1157.2474 43772.9024 -710.0347 -623.3662 ENERGY: 17740 1392.3265 1798.4423 676.2935 22.4060 -8824.9913 -53.3812 0.0000 0.0000 4093.0851 -895.8192 311.4439 777.6697 272.0910 43631.4605 -696.4233 -648.3795 ENERGY: 17750 1363.3790 1814.2692 683.7609 23.8839 -8876.6863 -31.4553 0.0000 0.0000 4150.5411 -872.3075 315.8157 1918.5344 922.7458 43577.3132 876.8100 948.1727 ENERGY: 17760 1411.7324 1794.6349 673.5534 24.6539 -8907.6016 -44.9927 0.0000 0.0000 4206.9331 -841.0865 320.1066 1277.1166 -94.3921 43623.0377 343.3810 467.9097 ENERGY: 17770 1408.5987 1767.3267 690.6900 27.2623 -8880.6794 -36.8767 0.0000 0.0000 4161.0609 -862.6175 316.6162 1499.2639 -152.0541 43612.0153 -443.6657 -261.0655 ENERGY: 17780 1389.8961 1760.9238 701.1289 26.2622 -8888.5574 -31.8341 0.0000 0.0000 4167.6939 -874.4867 317.1209 1858.7706 7.8576 43581.4062 -154.9565 14.8887 ENERGY: 17790 1383.8968 1791.6214 691.1722 25.6504 -8933.5123 11.6599 0.0000 0.0000 4154.0363 -875.4752 316.0817 1425.7336 -387.0388 43575.4185 -648.7593 -407.3824 TIMING: 17800 CPU: 1764.28, 0.0917805/step Wall: 1764.28, 0.0917805/step, 0.0560881 hours remaining, 11104 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 17800 1403.8710 1835.5760 703.3010 25.6160 -8952.9523 25.6971 0.0000 0.0000 4082.3376 -876.5535 310.6261 2112.3551 705.8648 43509.4788 59.6472 270.2966 WRITING COORDINATES TO DCD FILE AT STEP 17800 ENERGY: 17810 1456.3557 1780.3046 677.3627 22.5171 -8944.6719 -13.7238 0.0000 0.0000 4137.4638 -884.3918 314.8207 1434.6038 556.0944 43522.2152 585.7837 749.7802 ENERGY: 17820 1473.3654 1827.4705 680.5889 26.1111 -8889.0585 -23.8599 0.0000 0.0000 4034.5125 -870.8699 306.9871 8.6452 -648.6386 43636.3511 -709.8959 -565.3322 ENERGY: 17830 1437.5633 1869.9378 691.9684 26.1775 -8884.5352 -29.2385 0.0000 0.0000 4016.4389 -871.6878 305.6119 905.1885 381.9545 43650.9747 110.2344 211.2571 ENERGY: 17840 1398.3682 1777.0290 687.5491 22.7169 -8875.2358 -45.8543 0.0000 0.0000 4175.2218 -860.2052 317.6937 -84.4029 -549.9967 43671.9267 -377.7298 -280.7565 ENERGY: 17850 1436.1644 1802.8430 701.4987 24.0939 -8884.9401 -27.8547 0.0000 0.0000 4107.4481 -840.7466 312.5368 1789.3481 1082.6874 43602.6261 480.7799 500.3889 ENERGY: 17860 1427.7160 1772.0315 694.8623 19.7039 -8855.5576 -57.6145 0.0000 0.0000 4115.3393 -883.5190 313.1372 749.6836 -585.1128 43674.9860 98.8623 211.8336 ENERGY: 17870 1395.0028 1805.7337 688.5601 27.0328 -8828.6591 -61.1897 0.0000 0.0000 4084.4964 -889.0229 310.7904 1252.6646 -619.6338 43663.6113 -811.1936 -617.8903 ENERGY: 17880 1382.9054 1758.4808 682.1504 23.6173 -8852.1625 -59.1000 0.0000 0.0000 4180.9816 -883.1270 318.1320 2353.4275 521.7865 43532.9503 -431.5715 -146.8292 ENERGY: 17890 1418.1454 1776.1614 681.7081 24.2348 -8873.2960 -51.4585 0.0000 0.0000 4114.0042 -910.5006 313.0356 2313.1493 887.1432 43480.6545 610.3226 820.6365 TIMING: 17900 CPU: 1773.34, 0.0905635/step Wall: 1773.34, 0.0905635/step, 0.0528287 hours remaining, 11104 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 17900 1381.8721 1811.7338 689.4961 22.8306 -8831.0637 -88.3759 0.0000 0.0000 4064.8024 -948.7046 309.2918 810.6198 -328.9122 43578.9656 -28.1141 126.1304 WRITING COORDINATES TO DCD FILE AT STEP 17900 ENERGY: 17910 1368.0983 1817.6124 693.0834 26.1454 -8816.9771 -104.7737 0.0000 0.0000 4051.0195 -965.7918 308.2431 1056.2912 236.9117 43617.5817 -46.9662 121.9914 ENERGY: 17920 1371.0186 1797.0880 689.6666 30.8601 -8850.0740 -107.1874 0.0000 0.0000 4127.5244 -941.1036 314.0644 -345.3668 -877.4737 43647.8630 -292.3616 -206.7567 ENERGY: 17930 1381.0056 1754.5668 686.5974 30.2957 -8823.6224 -96.5241 0.0000 0.0000 4090.5934 -977.0877 311.2543 393.1635 -210.4445 43551.7984 -739.2846 -719.2983 ENERGY: 17940 1373.7062 1792.2943 674.7246 27.2600 -8894.5548 -34.7824 0.0000 0.0000 4065.1461 -996.2060 309.3180 2290.1449 1156.9615 43369.4550 905.8592 1014.1805 ENERGY: 17950 1396.9973 1773.5760 672.1901 19.5270 -8971.6672 -17.2417 0.0000 0.0000 4105.0154 -1021.6031 312.3517 476.6964 -1118.7854 43319.1196 -241.6272 -56.7602 ENERGY: 17960 1394.5438 1763.6509 669.7552 21.3306 -8940.0275 1.4853 0.0000 0.0000 4097.0959 -992.1658 311.7491 2604.1300 1010.2630 43243.7691 -563.9622 -343.9912 ENERGY: 17970 1440.6586 1723.0752 654.8360 25.0628 -8942.9423 -42.4345 0.0000 0.0000 4144.7103 -997.0337 315.3721 2135.7745 763.1159 43364.7087 990.3902 1203.4065 ENERGY: 17980 1438.3896 1777.6548 660.7044 22.3799 -8862.6315 -76.7849 0.0000 0.0000 4023.1004 -1017.1873 306.1187 -830.8716 -1988.4927 43633.8808 -1529.9397 -1373.4937 ENERGY: 17990 1403.4649 1779.8610 666.5861 25.1792 -8955.2717 -26.3114 0.0000 0.0000 4056.3270 -1050.1649 308.6469 551.8772 -351.7359 43515.6419 -1242.7574 -1089.4683 TIMING: 18000 CPU: 1782.47, 0.0913375/step Wall: 1782.47, 0.0913375/step, 0.0507431 hours remaining, 11104 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 18000 1393.8413 1734.0943 665.9169 18.3094 -8968.9923 30.5147 0.0000 0.0000 4050.2593 -1076.0565 308.1853 1303.2974 540.8993 43318.2027 582.6129 706.5098 WRITING COORDINATES TO DCD FILE AT STEP 18000 ENERGY: 18010 1400.2121 1772.2446 656.6132 19.5210 -8951.2291 7.9175 0.0000 0.0000 4028.3116 -1066.4090 306.5153 86.9431 -546.6007 43289.8829 -472.4636 -392.2905 ENERGY: 18020 1409.1978 1778.6716 648.1375 29.8388 -8974.2170 14.3177 0.0000 0.0000 4023.9088 -1070.1448 306.1802 1836.7508 1197.9920 43202.1161 531.8551 627.8936 ENERGY: 18030 1384.9725 1761.2742 643.2949 22.4586 -8916.9044 0.8461 0.0000 0.0000 4036.3433 -1067.7150 307.1264 1135.4676 350.1188 43230.2172 721.8350 813.8766 ENERGY: 18040 1386.0906 1749.6726 643.7605 19.4113 -8882.5490 -34.1261 0.0000 0.0000 4043.5500 -1074.1902 307.6747 918.4626 -396.5747 43367.5537 -308.6705 -261.0046 ENERGY: 18050 1357.8157 1747.3273 657.6426 25.2584 -8940.3494 -5.4325 0.0000 0.0000 4063.2099 -1094.5280 309.1707 2206.4610 436.1615 43390.0556 -236.3915 -103.9323 ENERGY: 18060 1375.4176 1828.2687 657.1136 24.4698 -8967.0476 -22.1729 0.0000 0.0000 4016.2861 -1087.6647 305.6002 2321.1107 222.8120 43408.9020 453.3322 730.2868 ENERGY: 18070 1362.7119 1749.7390 648.6926 23.1128 -8836.5194 -40.9868 0.0000 0.0000 4017.9213 -1075.3287 305.7247 1434.1655 -361.4989 43513.1820 -532.1136 -323.4410 ENERGY: 18080 1394.4490 1749.1034 655.7255 26.0338 -8886.8837 -49.6113 0.0000 0.0000 4064.7171 -1046.4661 309.2854 1383.3521 223.0375 43469.2862 -413.3203 -192.4798 ENERGY: 18090 1416.2767 1775.7050 659.8323 19.5733 -8932.6740 -37.2408 0.0000 0.0000 4026.1764 -1072.3509 306.3528 1222.5305 386.6146 43379.1127 365.1868 477.6807 TIMING: 18100 CPU: 1791.65, 0.0917633/step Wall: 1791.65, 0.0917633/step, 0.0484306 hours remaining, 11104 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 18100 1407.6963 1763.2835 665.1900 22.6454 -8905.0854 -28.7743 0.0000 0.0000 3984.2478 -1090.7967 303.1624 400.3630 -360.4774 43376.4842 -275.6422 -127.0355 WRITING COORDINATES TO DCD FILE AT STEP 18100 ENERGY: 18110 1377.8634 1771.2167 651.1753 23.2910 -8907.6338 -59.8532 0.0000 0.0000 4086.9099 -1057.0307 310.9740 2096.6753 1342.4813 43388.2567 671.1669 786.1728 ENERGY: 18120 1377.1566 1793.7612 644.6106 24.7217 -8823.9691 -102.0420 0.0000 0.0000 4026.6016 -1059.1593 306.3851 -197.5282 -796.9070 43577.5631 -144.3769 -18.1842 ENERGY: 18130 1403.5600 1782.3030 660.6603 19.1320 -8768.5480 -128.9461 0.0000 0.0000 3990.9337 -1040.9051 303.6712 635.0197 -169.5172 43699.3331 -630.8376 -485.1788 ENERGY: 18140 1377.3272 1786.7720 667.2015 24.5311 -8833.3586 -125.1010 0.0000 0.0000 4037.9744 -1064.6536 307.2505 -454.6963 -1080.5448 43799.5473 -1081.3669 -951.6816 ENERGY: 18150 1425.5677 1742.2808 657.8360 20.8535 -8820.9855 -112.8401 0.0000 0.0000 4025.3740 -1061.9136 306.2917 433.1684 -165.0277 43741.8615 -735.3459 -539.1168 ENERGY: 18160 1412.8653 1760.7801 658.9690 17.3475 -8819.7702 -58.3841 0.0000 0.0000 3980.5839 -1047.6086 302.8836 318.4633 -300.7561 43641.2866 -499.0832 -403.3816 ENERGY: 18170 1397.6184 1805.6592 654.5080 23.9945 -8887.0793 -45.2809 0.0000 0.0000 4010.7055 -1039.8745 305.1756 775.4665 213.9808 43531.9195 -85.5963 145.3495 ENERGY: 18180 1404.9651 1783.2177 649.8106 21.0474 -8889.8760 -51.3696 0.0000 0.0000 4032.3167 -1049.8882 306.8200 889.8644 384.4513 43499.5000 89.5555 243.5642 ENERGY: 18190 1389.8977 1757.6922 647.1734 15.8786 -8796.5076 -105.5068 0.0000 0.0000 4021.8972 -1069.4753 306.0272 808.1401 716.0533 43620.9558 478.7859 667.0705 TIMING: 18200 CPU: 1800.74, 0.0909393/step Wall: 1800.74, 0.0909393/step, 0.0454697 hours remaining, 11104 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 18200 1382.9231 1762.5703 645.6421 18.5606 -8774.1427 -146.4653 0.0000 0.0000 4054.5723 -1056.3396 308.5134 -725.7107 -750.9598 43838.7147 -232.0265 -150.7602 WRITING COORDINATES TO DCD FILE AT STEP 18200 ENERGY: 18210 1380.6949 1804.6513 654.6480 20.6883 -8815.2724 -157.5362 0.0000 0.0000 4088.5806 -1023.5455 311.1011 -1512.3852 -1590.5686 43876.6596 -1300.6818 -1211.4915 ENERGY: 18220 1360.3062 1759.7682 660.7386 24.0641 -8839.1637 -69.6420 0.0000 0.0000 4040.8554 -1063.0732 307.4697 2241.8779 1722.1298 43575.4642 2.9153 148.4663 ENERGY: 18230 1412.9742 1757.5520 668.9676 19.7336 -8856.8532 -41.4638 0.0000 0.0000 3989.8264 -1049.2632 303.5869 942.6465 312.2945 43489.1924 961.1516 1078.6968 ENERGY: 18240 1391.1211 1735.9385 682.9486 16.2931 -8897.8699 -16.9018 0.0000 0.0000 4042.8491 -1045.6212 307.6214 1963.7553 854.3288 43443.1175 269.5381 440.9814 ENERGY: 18250 1379.0102 1799.1957 679.7737 17.7155 -8909.3726 -52.0945 0.0000 0.0000 4010.4300 -1075.3420 305.1546 1162.6373 39.2963 43520.3716 206.4752 436.6247 ENERGY: 18260 1388.3062 1747.2645 678.3969 19.2307 -8852.5501 -73.6433 0.0000 0.0000 4067.5017 -1025.4933 309.4972 483.4610 -457.2824 43704.2592 -603.8971 -368.9943 ENERGY: 18270 1387.1590 1790.0643 675.0176 20.7548 -8841.8279 -64.4186 0.0000 0.0000 4017.6800 -1015.5709 305.7063 -41.2423 -429.0800 43737.6025 -687.4565 -512.5992 ENERGY: 18280 1420.7980 1761.1697 658.5390 18.1765 -8842.8830 -83.8574 0.0000 0.0000 4032.3769 -1035.6804 306.8246 158.0979 -69.7320 43773.8147 138.7316 243.5439 ENERGY: 18290 1410.7669 1855.1975 672.0932 23.0870 -8913.3149 -76.5260 0.0000 0.0000 4024.0532 -1004.6431 306.1912 -1255.1717 -1356.6927 43841.1503 -1033.5855 -942.2461 TIMING: 18300 CPU: 1809.87, 0.0912489/step Wall: 1809.87, 0.0912489/step, 0.0430897 hours remaining, 11104 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 18300 1427.1666 1785.4673 665.3814 18.9951 -8926.5874 -54.3010 0.0000 0.0000 4083.9932 -999.8849 310.7521 260.3845 57.0934 43768.1040 -480.2950 -393.6183 WRITING COORDINATES TO DCD FILE AT STEP 18300 ENERGY: 18310 1422.9317 1818.2586 667.1933 23.6078 -8916.2384 -32.4226 0.0000 0.0000 4038.5669 -978.1028 307.2956 1221.6801 670.8977 43753.4662 148.2251 265.0997 ENERGY: 18320 1417.7352 1766.0286 669.7765 25.5490 -8901.4686 -44.5057 0.0000 0.0000 4082.1327 -984.7522 310.6105 585.3389 -291.6129 43821.6839 125.9664 258.5340 ENERGY: 18330 1452.2216 1823.2671 666.2703 23.9053 -8886.5919 -81.5699 0.0000 0.0000 4016.1138 -986.3838 305.5871 852.4759 -91.6365 43874.3373 -599.8834 -413.1992 ENERGY: 18340 1435.0326 1741.7332 674.2822 30.5214 -8860.0893 -70.0950 0.0000 0.0000 4074.5285 -974.0864 310.0319 270.5766 -510.8472 43895.3587 -234.2475 -11.9943 ENERGY: 18350 1421.7596 1776.8162 682.3410 22.8186 -8860.4495 -78.3120 0.0000 0.0000 4064.5204 -970.5056 309.2704 -81.6166 -546.5989 43922.2465 -1077.2738 -896.2502 ENERGY: 18360 1447.9201 1792.1557 673.7760 24.7661 -8876.5025 -52.6711 0.0000 0.0000 4037.7192 -952.8365 307.2311 227.2445 88.3299 43915.3856 -150.0854 19.4085 ENERGY: 18370 1426.2612 1814.4910 677.8728 22.9924 -8921.5317 -49.5173 0.0000 0.0000 4058.1764 -971.2552 308.7877 -91.9040 -115.6718 43919.7407 47.9915 168.0591 ENERGY: 18380 1452.3502 1817.5220 657.0623 18.6379 -8950.8467 -22.1515 0.0000 0.0000 4065.0099 -962.4158 309.3076 -695.3576 -444.7870 43876.2800 -802.0897 -694.1666 ENERGY: 18390 1419.4617 1769.1258 651.5163 24.1354 -8894.1421 -24.5860 0.0000 0.0000 4061.8073 -992.6817 309.0639 881.2748 921.3292 43817.9773 496.3385 563.5492 TIMING: 18400 CPU: 1818.98, 0.0911365/step Wall: 1818.98, 0.0911365/step, 0.0405051 hours remaining, 11104 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 18400 1426.2599 1764.8322 658.0147 26.1643 -8881.4234 -58.4648 0.0000 0.0000 4093.2655 -971.3516 311.4576 -738.0509 -1342.8802 43958.7159 -599.2736 -551.7182 WRITING COORDINATES TO DCD FILE AT STEP 18400 ENERGY: 18410 1444.7449 1767.3334 656.4636 21.8812 -8908.9078 -36.2236 0.0000 0.0000 4046.2666 -1008.4417 307.8815 1693.3533 455.3387 43890.2787 -732.1453 -587.9839 ENERGY: 18420 1428.2775 1768.5705 666.9313 19.2334 -8911.3135 -43.0664 0.0000 0.0000 4029.0349 -1042.3323 306.5703 1972.6502 417.8913 43840.4724 1082.6944 1269.8963 ENERGY: 18430 1436.5691 1744.8727 669.1600 19.4800 -8880.5194 -55.2546 0.0000 0.0000 4039.2434 -1026.4488 307.3471 -426.5268 -2113.5518 43925.4325 -1575.8685 -1303.7181 ENERGY: 18440 1419.7973 1772.2168 663.8141 22.7326 -8972.6066 26.7346 0.0000 0.0000 4070.5378 -996.7734 309.7283 1945.6508 651.5047 43663.5111 -1297.5557 -1047.3377 ENERGY: 18450 1413.1647 1751.8878 658.9459 28.2994 -8997.8826 42.9458 0.0000 0.0000 4101.2145 -1001.4244 312.0624 1363.8742 768.4811 43511.0184 705.8596 997.3368 ENERGY: 18460 1400.4427 1833.4548 657.2382 25.4254 -8969.2564 -2.1792 0.0000 0.0000 4047.4771 -1007.3975 307.9736 -301.1168 -251.1402 43486.1015 225.2521 338.5980 ENERGY: 18470 1407.2761 1765.9785 654.9131 29.2884 -8961.3116 3.3310 0.0000 0.0000 4105.4857 -995.0388 312.3874 34.1105 594.3879 43430.6357 -44.0322 35.6332 ENERGY: 18480 1358.6106 1812.6577 659.2324 23.3211 -8912.0912 -76.9807 0.0000 0.0000 4121.6040 -1013.6461 313.6139 -36.7167 373.4057 43530.3045 1140.5810 1128.1098 ENERGY: 18490 1407.3010 1793.6315 678.3031 20.9966 -8843.3136 -118.3727 0.0000 0.0000 4070.0130 -991.4410 309.6883 -701.3894 -876.8629 43707.2473 -509.9902 -502.5419 TIMING: 18500 CPU: 1828.23, 0.0925441/step Wall: 1828.23, 0.0925441/step, 0.03856 hours remaining, 11104 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 18500 1420.5685 1777.6672 677.3053 29.8400 -8790.3381 -141.2313 0.0000 0.0000 4032.8520 -993.3365 306.8607 500.8345 -365.2272 43780.8201 -714.8778 -635.9192 WRITING COORDINATES TO DCD FILE AT STEP 18500 ENERGY: 18510 1383.2874 1763.1862 680.4286 24.8872 -8825.4375 -119.2481 0.0000 0.0000 4117.9582 -974.9380 313.3365 1136.0855 -536.7831 43738.2431 -569.4669 -404.1618 ENERGY: 18520 1389.0992 1802.5158 692.4597 29.0511 -8879.5628 -74.6919 0.0000 0.0000 4043.3912 -997.7377 307.6627 2026.4376 195.3461 43561.7981 -776.5943 -479.7807 ENERGY: 18530 1414.5845 1766.3010 681.4332 25.2102 -8898.9157 -21.2216 0.0000 0.0000 4045.5233 -987.0850 307.8249 2471.7213 1043.7815 43416.6336 535.2388 853.3001 ENERGY: 18540 1405.4996 1774.9219 677.0154 24.6363 -8890.8005 -36.7259 0.0000 0.0000 4055.3415 -990.1116 308.5720 324.9633 -102.0820 43455.1199 260.5233 499.5806 ENERGY: 18550 1411.4387 1737.0527 665.2890 23.1954 -8891.0581 -29.8896 0.0000 0.0000 4092.4371 -991.5348 311.3946 -634.9041 -274.4538 43485.5662 -447.2126 -360.5304 ENERGY: 18560 1409.4826 1847.0323 654.9300 20.5836 -8872.7664 -67.2213 0.0000 0.0000 4017.6011 -990.3581 305.7003 -64.0819 708.2362 43512.1255 531.2849 549.4637 ENERGY: 18570 1411.2409 1755.3903 664.5891 30.0396 -8819.3015 -87.1165 0.0000 0.0000 4049.4284 -995.7296 308.1220 -1742.5246 -1342.1454 43634.5491 -205.4144 -232.8268 ENERGY: 18580 1394.8270 1778.3179 661.9721 31.5005 -8854.0968 -109.4415 0.0000 0.0000 4081.2501 -1015.6707 310.5434 -140.9509 -694.4155 43572.4696 -1487.4785 -1551.3907 ENERGY: 18590 1357.7989 1761.1038 659.1480 28.1802 -8838.9804 -45.5006 0.0000 0.0000 4054.7252 -1023.5249 308.5251 2509.5000 762.4484 43421.7240 211.5807 320.5365 TIMING: 18600 CPU: 1837.59, 0.0935817/step Wall: 1837.59, 0.0935817/step, 0.0363929 hours remaining, 11104 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 18600 1363.9680 1803.6200 663.6232 22.3617 -8902.5204 -58.9114 0.0000 0.0000 4089.6227 -1018.2362 311.1804 2390.9157 -136.8530 43436.7580 293.4959 544.8840 WRITING COORDINATES TO DCD FILE AT STEP 18600 ENERGY: 18610 1377.2817 1766.5507 655.8446 26.9060 -8889.4741 -64.0144 0.0000 0.0000 4091.6976 -1035.2078 311.3383 2262.1243 -263.7301 43500.9574 -876.9582 -524.6439 ENERGY: 18620 1381.3542 1755.8172 657.0458 23.6199 -8825.7229 -110.5694 0.0000 0.0000 4110.2407 -1008.2144 312.7493 2305.2517 257.9258 43491.1924 252.3234 522.0994 ENERGY: 18630 1369.0163 1785.3017 663.0046 25.3250 -8864.0872 -94.5199 0.0000 0.0000 4121.5968 -994.3629 313.6133 674.4117 -618.8362 43440.2344 -750.6898 -505.9477 ENERGY: 18640 1365.9599 1862.6888 663.1769 21.3260 -8915.7523 -24.8813 0.0000 0.0000 4004.2566 -1023.2254 304.6849 1660.4770 1100.0515 43243.9535 382.5307 569.7024 ENERGY: 18650 1380.2031 1804.7519 667.0587 22.1171 -8917.3779 -2.1683 0.0000 0.0000 4031.8195 -1013.5958 306.7822 207.2076 474.3717 43251.0311 588.6504 681.4676 ENERGY: 18660 1368.9374 1812.4019 664.3576 27.2892 -8910.8909 -56.2659 0.0000 0.0000 4062.1843 -1031.9863 309.0926 -289.7842 159.5701 43281.7449 345.2512 323.5580 ENERGY: 18670 1376.2456 1812.8945 656.3692 24.0549 -8905.7317 -51.4728 0.0000 0.0000 4051.9901 -1035.6503 308.3170 610.1094 349.9985 43329.9636 57.0750 52.5990 ENERGY: 18680 1387.6730 1765.0113 647.1055 22.8781 -8896.2676 -56.4570 0.0000 0.0000 4058.3663 -1071.6904 308.8021 1210.2564 1.4123 43410.3009 349.4543 440.9949 ENERGY: 18690 1428.6758 1775.0262 656.8293 21.2104 -8860.9094 -56.5413 0.0000 0.0000 3948.9569 -1086.7522 300.4771 1904.4012 14.4093 43475.1589 -383.5512 -189.3061 TIMING: 18700 CPU: 1846.89, 0.0929327/step Wall: 1846.89, 0.0929327/step, 0.033559 hours remaining, 11104 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 18700 1436.3857 1793.9376 666.3096 28.5546 -8896.5180 -82.4731 0.0000 0.0000 3934.1216 -1119.6820 299.3483 1649.3304 -483.9052 43523.7731 -299.7023 -65.6657 WRITING COORDINATES TO DCD FILE AT STEP 18700 ENERGY: 18710 1412.5468 1729.5390 653.4748 23.6852 -8932.2991 -48.8613 0.0000 0.0000 4036.3761 -1125.5385 307.1289 1843.4474 91.9971 43452.3539 -739.8300 -417.9573 ENERGY: 18720 1403.5957 1810.5001 670.3807 26.9464 -8970.4581 -44.5548 0.0000 0.0000 3963.5302 -1140.0598 301.5860 1187.9701 -8.3179 43380.9858 117.4076 359.3753 ENERGY: 18730 1383.3309 1781.6386 667.0239 19.0163 -8939.7966 -26.7025 0.0000 0.0000 3962.1571 -1153.3324 301.4815 78.9647 -118.8846 43360.5755 -531.6869 -344.8842 ENERGY: 18740 1378.6212 1725.4702 662.5442 25.1674 -8938.6370 -18.0705 0.0000 0.0000 4017.0349 -1147.8695 305.6572 587.0572 819.5884 43334.6682 838.9308 833.9116 ENERGY: 18750 1411.9834 1737.7628 661.2750 24.4165 -8929.9110 -54.6210 0.0000 0.0000 4002.6124 -1146.4819 304.5598 -367.9209 -330.3168 43434.9462 318.3498 266.6154 ENERGY: 18760 1378.7326 1768.6080 653.0614 23.8945 -8919.2659 -77.0753 0.0000 0.0000 4041.0840 -1130.9607 307.4871 606.6140 -187.6329 43510.8278 -491.9181 -465.3186 ENERGY: 18770 1399.8380 1793.8453 648.0357 25.2604 -8921.3127 -62.0634 0.0000 0.0000 3971.2227 -1145.1739 302.1713 1778.3136 193.2432 43507.9319 -27.3577 94.1670 ENERGY: 18780 1369.8316 1748.2830 645.0461 27.4565 -8920.1065 -81.2211 0.0000 0.0000 4064.3048 -1146.4055 309.2540 2305.4322 108.2192 43541.4534 -10.2754 249.8846 ENERGY: 18790 1320.7482 1765.7201 646.1074 30.4535 -8880.0282 -88.5002 0.0000 0.0000 4077.2198 -1128.2794 310.2367 2159.9454 -87.7458 43601.7849 -381.4073 -58.7895 TIMING: 18800 CPU: 1856.2, 0.0931045/step Wall: 1856.2, 0.0931045/step, 0.0310348 hours remaining, 11104 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 18800 1366.3480 1826.2240 644.4115 21.9099 -8876.3214 -93.2840 0.0000 0.0000 3998.0674 -1112.6445 304.2140 1832.3550 400.7851 43643.3663 -356.2994 -16.8125 WRITING COORDINATES TO DCD FILE AT STEP 18800 ENERGY: 18810 1409.9387 1731.1943 658.4319 26.8026 -8905.2725 -74.2474 0.0000 0.0000 4041.5527 -1111.5998 307.5228 -256.9274 -464.8123 43737.6258 -55.3340 128.0826 ENERGY: 18820 1410.1755 1752.1879 642.2596 29.9907 -8901.5810 -76.1819 0.0000 0.0000 4060.3793 -1082.7699 308.9553 -721.5869 -450.3386 43714.6654 -896.8921 -906.9932 ENERGY: 18830 1367.1298 1794.1861 639.9745 23.4449 -8900.5261 -26.4674 0.0000 0.0000 4013.8627 -1088.3954 305.4158 1265.0716 1095.2048 43525.3429 639.7629 611.2359 ENERGY: 18840 1379.2907 1817.3076 645.6661 26.1519 -8924.4773 -21.2225 0.0000 0.0000 3969.9966 -1107.2870 302.0780 1084.6091 138.7146 43454.7180 690.1977 777.7058 ENERGY: 18850 1397.6853 1706.7896 642.8978 24.8126 -8883.8199 -33.3557 0.0000 0.0000 4048.2128 -1096.7775 308.0295 1762.5612 272.1156 43479.5029 1.6745 137.8147 ENERGY: 18860 1410.5541 1756.6694 658.5138 20.4536 -8871.2977 -81.6263 0.0000 0.0000 3994.6571 -1112.0760 303.9545 1965.9787 86.0034 43568.9971 -135.3091 113.1603 ENERGY: 18870 1414.1730 1769.0898 655.6558 24.1201 -8868.8597 -85.2395 0.0000 0.0000 3998.9495 -1092.1111 304.2811 1943.7147 -24.2470 43574.7896 -342.9128 -50.7662 ENERGY: 18880 1419.3971 1779.0017 639.7121 22.0836 -8882.6567 -59.6052 0.0000 0.0000 3980.5931 -1101.4743 302.8843 1492.7947 227.3673 43601.3891 36.1779 320.5204 ENERGY: 18890 1378.5299 1749.8165 649.8145 26.6503 -8806.3478 -82.1857 0.0000 0.0000 3990.7948 -1092.9274 303.6606 195.0736 -240.6182 43659.8370 -190.5136 -6.8183 TIMING: 18900 CPU: 1865.47, 0.0927813/step Wall: 1865.47, 0.0927813/step, 0.0283499 hours remaining, 11104 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 18900 1403.4676 1818.7141 660.1806 22.5706 -8826.5317 -110.2505 0.0000 0.0000 3975.0346 -1056.8147 302.4614 -660.5273 -530.4607 43681.1858 -623.2592 -592.1449 WRITING COORDINATES TO DCD FILE AT STEP 18900 ENERGY: 18910 1456.4947 1790.5983 665.1612 27.8373 -8848.8284 -121.8056 0.0000 0.0000 3976.1415 -1054.4011 302.5456 -401.0866 -507.9264 43596.0699 -455.3554 -456.3632 ENERGY: 18920 1404.9269 1831.4186 666.9596 25.6032 -8943.8108 -61.0800 0.0000 0.0000 4010.5148 -1065.4678 305.1611 1517.2753 617.3630 43390.2963 233.5064 258.8847 ENERGY: 18930 1376.9121 1774.5488 668.4465 27.2354 -8941.1791 -34.5132 0.0000 0.0000 4071.9767 -1056.5726 309.8377 1391.1084 -99.9102 43316.7610 -134.6069 81.0692 ENERGY: 18940 1362.8206 1808.7716 660.1701 24.2695 -8971.4360 -24.3287 0.0000 0.0000 4088.6379 -1051.0950 311.1055 1918.9290 214.3506 43290.4864 -344.2176 -80.7747 ENERGY: 18950 1381.0975 1784.0480 648.8890 23.9255 -8965.5655 -31.4688 0.0000 0.0000 4104.8195 -1054.2548 312.3368 1700.6192 269.5998 43302.8039 -39.2193 192.5016 ENERGY: 18960 1413.9611 1846.9772 662.6008 25.6506 -8906.0479 -73.7023 0.0000 0.0000 3981.3643 -1049.1962 302.9430 914.3824 -36.7920 43392.4603 -21.1550 179.7644 ENERGY: 18970 1406.1835 1781.7382 664.8883 19.0514 -8870.8960 -100.3986 0.0000 0.0000 4064.9820 -1034.4511 309.3055 -315.3798 -726.3371 43498.7359 -625.9277 -513.9940 ENERGY: 18980 1371.3674 1824.0825 664.3126 21.9086 -8900.7115 -96.0800 0.0000 0.0000 4054.2019 -1060.9185 308.4852 332.7060 243.8758 43455.6182 -689.9034 -582.2622 ENERGY: 18990 1371.5456 1761.2087 642.0231 20.4949 -8905.9331 -65.4962 0.0000 0.0000 4103.2433 -1072.9136 312.2168 995.3988 803.6226 43372.0415 813.5523 808.1171 TIMING: 19000 CPU: 1874.74, 0.0926708/step Wall: 1874.74, 0.0926708/step, 0.0257419 hours remaining, 11104 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 19000 1387.8035 1788.6705 642.0187 31.3460 -8837.3923 -96.4335 0.0000 0.0000 4029.6867 -1054.3003 306.6199 347.7049 -169.4081 43454.9807 206.7990 237.3983 WRITING COORDINATES TO DCD FILE AT STEP 19000 ENERGY: 19010 1400.1371 1729.1955 647.8379 27.4125 -8855.6270 -89.7892 0.0000 0.0000 4092.2503 -1048.5829 311.3804 1348.3298 -83.0233 43511.2380 -345.7346 -272.4794 ENERGY: 19020 1401.4978 1795.8281 646.7460 25.0688 -8882.7003 -99.6125 0.0000 0.0000 4037.9215 -1075.2506 307.2465 1350.1653 -719.2059 43591.2037 -670.9728 -497.0932 ENERGY: 19030 1366.2260 1803.6100 657.5917 30.0007 -8852.3080 -89.1583 0.0000 0.0000 4021.7641 -1062.2739 306.0171 2373.5788 -48.5051 43588.9406 -549.6524 -308.9068 ENERGY: 19040 1395.4473 1779.0078 647.7634 26.1570 -8838.8609 -57.3309 0.0000 0.0000 3967.9717 -1079.8447 301.9240 1697.1219 -354.9811 43512.7953 -405.5078 -144.4607 ENERGY: 19050 1408.4640 1762.3140 664.2381 20.4243 -8922.4297 -40.1944 0.0000 0.0000 4045.0577 -1062.1260 307.7895 921.9852 -771.5669 43384.7906 -804.7264 -607.3824 ENERGY: 19060 1384.4608 1815.3323 668.7044 23.3347 -9004.8616 0.5986 0.0000 0.0000 4059.8495 -1052.5813 308.9150 3027.0241 1698.5728 43143.8299 710.6151 832.4206 ENERGY: 19070 1383.3866 1784.3843 662.5429 20.1957 -8956.8224 -8.3343 0.0000 0.0000 4034.7266 -1079.9206 307.0034 1587.8514 405.2804 43163.8290 902.5348 1045.9526 ENERGY: 19080 1374.5647 1803.4547 675.9651 26.7519 -8909.4793 -47.6545 0.0000 0.0000 4010.7177 -1065.6797 305.1765 999.6184 -120.8435 43266.8020 -40.3415 12.7783 ENERGY: 19090 1330.1328 1760.4034 672.4024 23.8761 -8938.2796 -79.7813 0.0000 0.0000 4169.6717 -1061.5745 317.2714 2425.3033 1006.4196 43336.0612 312.8701 400.8230 TIMING: 19100 CPU: 1883.96, 0.0921417/step Wall: 1883.96, 0.0921417/step, 0.0230354 hours remaining, 11104 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 19100 1377.6852 1779.1973 668.0875 20.9844 -8906.0069 -62.6190 0.0000 0.0000 4069.9913 -1052.6801 309.6867 1162.9970 -766.8119 43476.8025 146.1602 240.7577 WRITING COORDINATES TO DCD FILE AT STEP 19100 ENERGY: 19110 1379.4333 1801.2702 663.9616 30.5412 -8908.9027 -60.5560 0.0000 0.0000 4063.8887 -1030.3638 309.2223 1681.8101 -594.7246 43553.2722 -1334.6063 -1157.2816 ENERGY: 19120 1381.9820 1822.0933 652.2015 23.2306 -8923.6068 0.1777 0.0000 0.0000 3996.1242 -1047.7975 304.0661 3131.5192 856.4307 43477.6809 181.7802 398.3320 ENERGY: 19130 1390.7875 1778.7867 643.9583 30.3351 -8910.6588 -11.8230 0.0000 0.0000 4047.1057 -1031.5085 307.9453 1762.6485 -155.0253 43482.1203 9.4224 210.5738 ENERGY: 19140 1379.6042 1826.8298 647.2235 17.9871 -8928.4293 -66.2736 0.0000 0.0000 4082.4070 -1040.6512 310.6314 886.8855 -756.6300 43527.1577 -635.5158 -556.9610 ENERGY: 19150 1353.8104 1806.9612 664.6779 29.4198 -8921.5191 -78.9542 0.0000 0.0000 4089.8012 -1055.8028 311.1940 1982.3465 555.6034 43483.3727 53.8125 167.0645 ENERGY: 19160 1361.8307 1778.6097 672.6412 22.1307 -8822.4260 -88.6005 0.0000 0.0000 4029.7541 -1046.0600 306.6250 743.3225 -807.0707 43473.4104 -241.0221 -199.1478 ENERGY: 19170 1358.3831 1771.1863 669.8329 25.0248 -8858.1913 -79.2857 0.0000 0.0000 4051.4163 -1061.6336 308.2733 2290.0252 359.4576 43432.1571 -231.7691 -166.3386 ENERGY: 19180 1350.4862 1792.9402 662.3773 23.9712 -8855.7931 -94.7655 0.0000 0.0000 4052.8127 -1067.9709 308.3795 2524.2042 63.4110 43407.9762 -27.8268 148.0170 ENERGY: 19190 1340.5385 1756.7844 658.4319 22.7788 -8838.4821 -104.2359 0.0000 0.0000 4081.0427 -1083.1418 310.5276 2430.8041 -250.4979 43384.9127 -74.9519 75.9359 TIMING: 19200 CPU: 1893.09, 0.0912937/step Wall: 1893.09, 0.0912937/step, 0.0202875 hours remaining, 11104 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 19200 1321.3214 1721.6861 663.6918 25.7117 -8819.2890 -70.2361 0.0000 0.0000 4005.5234 -1151.5908 304.7813 2428.5735 -272.5662 43312.1508 -819.7470 -597.5191 WRITING COORDINATES TO DCD FILE AT STEP 19200 ENERGY: 19210 1350.5153 1804.8240 655.9754 20.9923 -8882.3984 -74.3316 0.0000 0.0000 3982.3112 -1142.1118 303.0151 2725.8992 485.6668 43266.0306 139.8679 346.5259 ENERGY: 19220 1370.0653 1795.4962 660.0235 24.1148 -8881.5794 -75.8010 0.0000 0.0000 3949.5063 -1158.1744 300.5189 1269.5493 -372.6005 43312.4557 -500.1622 -289.2762 ENERGY: 19230 1361.4128 1771.9844 662.0844 17.4691 -8851.2621 -64.9920 0.0000 0.0000 3939.9165 -1163.3869 299.7892 1641.4470 350.7486 43285.7344 181.2831 257.6582 ENERGY: 19240 1359.0321 1721.3024 671.3807 20.0510 -8867.0594 -45.3500 0.0000 0.0000 4008.2201 -1132.4231 304.9865 777.2747 -338.2588 43326.4147 -442.1754 -306.2655 ENERGY: 19250 1352.4870 1790.0664 662.3244 29.9954 -8883.9925 -25.0859 0.0000 0.0000 3932.6069 -1141.5983 299.2331 1713.9643 528.8165 43318.7777 46.8999 183.5778 ENERGY: 19260 1389.6671 1779.7317 663.2989 24.5227 -8853.1238 -61.5046 0.0000 0.0000 3929.6310 -1127.7770 299.0066 332.3900 -734.6799 43494.5390 -261.9006 -131.9840 ENERGY: 19270 1376.9528 1770.0115 652.2143 24.9368 -8843.8494 -63.7491 0.0000 0.0000 3990.7342 -1092.7489 303.6560 706.0889 -343.2809 43513.0825 -834.7734 -686.2906 ENERGY: 19280 1354.4127 1736.7211 654.7220 23.8985 -8826.1998 -46.2927 0.0000 0.0000 4042.6642 -1060.0741 307.6073 761.2745 -408.3917 43508.8850 -194.5027 -107.2093 ENERGY: 19290 1379.1584 1787.8127 652.3850 28.2761 -8879.4782 -56.9866 0.0000 0.0000 4036.6484 -1052.1842 307.1496 510.9376 -855.6052 43513.8877 -1075.2423 -897.2936 TIMING: 19300 CPU: 1902.22, 0.0913202/step Wall: 1902.22, 0.0913202/step, 0.0177567 hours remaining, 11104 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 19300 1386.0489 1809.0715 657.3612 24.3059 -8927.2531 -16.0095 0.0000 0.0000 4018.3618 -1048.1134 305.7582 2538.6653 1332.4827 43434.1571 392.2904 592.9871 WRITING COORDINATES TO DCD FILE AT STEP 19300 ENERGY: 19310 1367.0576 1750.0605 654.6687 29.0448 -8876.8919 -37.3763 0.0000 0.0000 4056.4039 -1057.0329 308.6528 430.1174 -458.3136 43526.8332 159.4548 317.4872 ENERGY: 19320 1379.0176 1770.8689 635.9732 27.4531 -8828.6198 -51.9343 0.0000 0.0000 4005.4880 -1061.7532 304.7786 1028.5827 -41.7124 43627.7954 -344.7437 -283.8658 ENERGY: 19330 1353.1214 1808.8179 636.2665 26.6276 -8860.9355 -92.3301 0.0000 0.0000 4070.1386 -1058.2937 309.6979 951.1099 -280.9446 43772.2246 -396.8493 -229.1815 ENERGY: 19340 1327.0858 1809.2076 643.3437 25.8504 -8778.8274 -122.8536 0.0000 0.0000 4034.6734 -1061.5199 306.9993 1104.0942 -182.4652 43858.4832 -277.7321 -98.8375 ENERGY: 19350 1329.6987 1751.9935 637.3759 24.3889 -8793.1433 -101.1989 0.0000 0.0000 4084.2720 -1066.6131 310.7733 719.0601 -682.1204 43875.3823 -583.4350 -473.7005 ENERGY: 19360 1351.3103 1807.4212 650.4020 21.1922 -8755.0474 -71.7064 0.0000 0.0000 3937.2452 -1059.1829 299.5860 1727.7624 29.9388 43753.8813 -474.7331 -319.3751 ENERGY: 19370 1341.1898 1761.1188 648.1834 25.7288 -8779.7252 -43.9265 0.0000 0.0000 3968.3461 -1079.0848 301.9525 2092.9237 342.5072 43688.7631 -82.8014 125.3811 ENERGY: 19380 1364.1370 1821.8045 644.2338 22.1265 -8832.1183 -49.2005 0.0000 0.0000 3995.9685 -1033.0484 304.0543 1628.9051 438.0921 43701.9088 140.0786 372.5206 ENERGY: 19390 1362.9258 1762.8652 649.2920 25.8116 -8801.5804 -70.9701 0.0000 0.0000 4039.1535 -1032.5023 307.3402 1383.6295 787.2470 43745.1883 549.2579 704.9008 TIMING: 19400 CPU: 1911.27, 0.0905012/step Wall: 1911.27, 0.0905012/step, 0.0150835 hours remaining, 11104 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 19400 1402.9050 1799.6249 654.7583 17.3695 -8761.7348 -129.4700 0.0000 0.0000 4006.8672 -1009.6800 304.8835 -1667.1553 -1872.8369 43872.9491 -1014.7703 -919.3723 WRITING COORDINATES TO DCD FILE AT STEP 19400 ENERGY: 19410 1380.8166 1794.1061 649.5061 22.7103 -8800.3493 -100.1123 0.0000 0.0000 4072.6933 -980.6292 309.8923 417.0319 64.8294 43737.4185 -959.1632 -873.8964 ENERGY: 19420 1393.8069 1829.9069 646.6968 23.3508 -8862.6810 -32.3014 0.0000 0.0000 4007.8366 -993.3844 304.9573 1762.6586 1219.7874 43530.1333 938.1952 1058.2680 ENERGY: 19430 1401.7086 1738.9647 646.6531 25.4323 -8820.2672 -51.4879 0.0000 0.0000 4044.5471 -1014.4492 307.7506 1140.8018 143.7898 43544.5294 434.6219 541.1094 ENERGY: 19440 1386.3365 1792.2787 639.5160 26.1131 -8799.3969 -61.2118 0.0000 0.0000 4006.5235 -1009.8410 304.8574 2258.2454 830.2441 43580.3015 219.5203 318.0574 ENERGY: 19450 1394.4970 1777.9208 650.7196 22.5524 -8800.8793 -100.9201 0.0000 0.0000 4034.3509 -1021.7588 306.9748 2198.5729 369.4453 43709.4581 625.6168 823.7348 ENERGY: 19460 1366.2536 1792.2468 664.0513 25.4829 -8733.2771 -136.1568 0.0000 0.0000 4021.5326 -999.8666 305.9994 602.4934 -1194.2816 43873.9387 -1120.8423 -904.5817 ENERGY: 19470 1402.0578 1729.2180 652.4721 22.3292 -8716.8420 -89.9735 0.0000 0.0000 4002.4912 -998.2472 304.5506 461.6399 -1041.3569 43846.0367 -1310.3368 -1076.1272 ENERGY: 19480 1371.9709 1793.9891 646.8456 18.9552 -8870.5062 -50.5165 0.0000 0.0000 4066.2440 -1023.0178 309.4015 1485.2170 622.8150 43595.0315 -343.9179 -92.3868 ENERGY: 19490 1381.6349 1798.9912 655.4655 24.0092 -8888.1436 -32.3844 0.0000 0.0000 4041.2666 -1019.1608 307.5010 745.4047 585.1769 43489.9287 547.0253 711.7917 TIMING: 19500 CPU: 1920.37, 0.0910062/step Wall: 1920.37, 0.0910062/step, 0.0126398 hours remaining, 11104 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 19500 1337.4998 1757.8844 643.5120 24.7783 -8850.1507 -51.0278 0.0000 0.0000 4117.1287 -1020.3754 313.2734 306.0265 554.4359 43540.7739 637.5424 696.2131 WRITING COORDINATES TO DCD FILE AT STEP 19500 ENERGY: 19510 1327.9816 1763.9542 660.2749 23.9139 -8813.9780 -60.1814 0.0000 0.0000 4046.5749 -1051.4600 307.9049 -559.1216 -565.4828 43646.5384 -23.0281 -82.6184 ENERGY: 19520 1329.5585 1831.4291 663.4862 20.9909 -8844.2255 -92.5055 0.0000 0.0000 4041.9376 -1049.3287 307.5521 1110.5224 442.8704 43710.2105 -300.1806 -244.5888 ENERGY: 19530 1346.8448 1797.5266 656.2258 16.1451 -8851.1429 -86.1229 0.0000 0.0000 4063.4837 -1057.0399 309.1915 1975.6025 722.5055 43746.1046 674.5948 825.1037 ENERGY: 19540 1363.7704 1798.0807 656.2815 18.5745 -8772.8861 -132.5749 0.0000 0.0000 4006.8357 -1061.9182 304.8811 -381.5094 -1845.0500 43868.9761 -1242.9334 -1024.2703 ENERGY: 19550 1340.0445 1800.5348 653.6608 21.7442 -8788.7950 -113.9198 0.0000 0.0000 4021.7881 -1064.9424 306.0189 1347.1557 -143.8567 43727.6481 -1540.3803 -1292.6448 ENERGY: 19560 1325.5409 1813.2401 638.0181 21.1619 -8829.7636 -64.7267 0.0000 0.0000 4020.1309 -1076.3984 305.8928 2177.9458 1051.2376 43575.8072 937.4118 1216.7065 ENERGY: 19570 1332.5716 1797.1816 650.7266 21.4484 -8806.5962 -105.0398 0.0000 0.0000 4041.8078 -1067.9001 307.5422 -462.2275 -891.2680 43641.5860 -515.4570 -281.4329 ENERGY: 19580 1365.8991 1754.3671 645.6815 23.3319 -8776.3196 -100.2875 0.0000 0.0000 4040.9060 -1046.4214 307.4736 77.4322 301.6124 43636.7408 -338.1481 -284.9312 ENERGY: 19590 1375.4495 1777.8350 639.2139 20.3829 -8783.0309 -118.0022 0.0000 0.0000 4050.8334 -1037.3184 308.2289 148.7184 246.9926 43684.9539 482.5730 480.2676 TIMING: 19600 CPU: 1929.53, 0.0916444/step Wall: 1929.53, 0.0916444/step, 0.0101827 hours remaining, 11104 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 19600 1338.5126 1807.7421 648.7031 22.0911 -8769.5978 -131.1996 0.0000 0.0000 4007.2793 -1076.4693 304.9149 -88.2977 -778.6871 43812.6169 -544.5466 -534.9957 WRITING COORDINATES TO DCD FILE AT STEP 19600 ENERGY: 19610 1307.7904 1795.0473 650.3357 19.9164 -8772.9930 -141.7148 0.0000 0.0000 4070.6528 -1070.9653 309.7370 1485.2077 240.9459 43823.7714 -259.1407 -127.7606 ENERGY: 19620 1320.5725 1778.7127 645.8117 21.4038 -8763.0845 -119.8587 0.0000 0.0000 4026.2751 -1090.1673 306.3603 1127.8044 -672.5915 43764.0655 -465.5578 -277.9422 ENERGY: 19630 1341.9786 1809.1681 661.0232 19.7191 -8865.1328 -44.3842 0.0000 0.0000 3996.5968 -1081.0312 304.1021 1403.5663 -515.7928 43642.6511 -967.1763 -752.2513 ENERGY: 19640 1359.9312 1776.2461 652.2110 24.6099 -8874.2928 29.0700 0.0000 0.0000 3950.2223 -1082.0023 300.5734 2919.3097 1107.9612 43475.7692 267.5299 532.7335 ENERGY: 19650 1337.5369 1800.8724 654.3223 20.8884 -8875.1154 -25.0434 0.0000 0.0000 4037.5447 -1048.9940 307.2178 1220.0788 -86.0852 43548.6373 199.3738 399.0126 ENERGY: 19660 1319.0043 1769.1771 668.4542 21.6273 -8828.1620 -70.3603 0.0000 0.0000 4052.5542 -1067.7052 308.3599 489.8828 -228.5420 43701.3594 -635.2082 -476.8741 ENERGY: 19670 1351.0008 1795.2400 667.4098 19.5408 -8819.5043 -101.3091 0.0000 0.0000 4032.7927 -1054.8292 306.8562 792.1158 241.1054 43710.2829 161.3516 182.4546 ENERGY: 19680 1378.6434 1818.9236 657.6001 24.0322 -8849.4459 -73.6747 0.0000 0.0000 4002.5774 -1041.3439 304.5571 -148.0561 -845.3538 43719.1734 -481.1096 -438.4380 ENERGY: 19690 1364.9748 1799.3959 669.4421 23.6372 -8867.6248 -62.8517 0.0000 0.0000 4027.9768 -1045.0497 306.4898 1420.5484 213.5833 43560.4317 -385.2327 -303.7463 TIMING: 19700 CPU: 1938.72, 0.0919217/step Wall: 1938.72, 0.0919217/step, 0.00766014 hours remaining, 11104 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 19700 1342.7526 1736.8369 667.6036 22.9723 -8898.6503 -35.7145 0.0000 0.0000 4106.3220 -1057.8775 312.4511 2364.5598 594.4563 43424.6822 834.0675 948.2344 WRITING COORDINATES TO DCD FILE AT STEP 19700 ENERGY: 19710 1334.1534 1792.0791 655.9736 19.9683 -8935.5798 -44.9519 0.0000 0.0000 4100.4231 -1077.9342 312.0022 2616.9866 346.8346 43434.7878 64.4375 273.3940 ENERGY: 19720 1351.9568 1748.7438 648.9791 23.4078 -8840.6778 -76.3226 0.0000 0.0000 4051.5456 -1092.3673 308.2831 2619.8533 473.5830 43580.4621 180.3442 433.6055 ENERGY: 19730 1385.2819 1725.8000 651.9805 23.2403 -8775.6938 -131.4488 0.0000 0.0000 4026.8745 -1093.9654 306.4059 962.2199 -829.5998 43744.0752 -344.3319 -128.8353 ENERGY: 19740 1386.6796 1763.5874 650.0559 26.2097 -8763.4187 -132.2425 0.0000 0.0000 3978.0604 -1091.0682 302.6916 410.0668 -1030.9003 43769.4809 -1512.1085 -1387.3035 ENERGY: 19750 1359.7504 1771.7112 649.7329 20.5752 -8796.7119 -145.4113 0.0000 0.0000 4064.7640 -1075.5895 309.2889 1489.8151 382.1784 43707.3612 -58.9462 73.6613 ENERGY: 19760 1360.9470 1747.3505 657.2916 23.4113 -8802.7536 -100.0077 0.0000 0.0000 4014.5844 -1099.1766 305.4707 1003.3100 -11.4337 43677.9858 66.9741 170.7407 ENERGY: 19770 1382.2168 1743.5672 662.1744 18.2958 -8846.9960 -80.8378 0.0000 0.0000 4041.2366 -1080.3429 307.4987 1140.5001 26.4451 43678.7816 55.4063 86.2228 ENERGY: 19780 1398.3826 1742.4442 663.4147 19.8440 -8868.7929 -66.5680 0.0000 0.0000 4023.2385 -1088.0369 306.1292 442.1286 -993.1290 43719.4566 -866.2831 -779.3243 ENERGY: 19790 1377.7963 1799.3469 662.0269 25.4829 -8915.0122 -28.2116 0.0000 0.0000 3993.3984 -1085.1724 303.8587 2609.7429 546.8484 43630.6644 -367.9980 -201.7828 TIMING: 19800 CPU: 1947.95, 0.0922479/step Wall: 1947.95, 0.0922479/step, 0.00512488 hours remaining, 11104 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 19800 1380.1358 1772.0802 660.5535 25.3184 -8887.9184 -8.1199 0.0000 0.0000 3947.6681 -1110.2824 300.3791 2084.2437 35.8202 43545.0841 207.6932 448.1767 WRITING COORDINATES TO DCD FILE AT STEP 19800 ENERGY: 19810 1351.2846 1783.9972 673.5038 19.4237 -8833.6906 -24.8136 0.0000 0.0000 3921.1475 -1109.1474 298.3611 1904.6658 127.4083 43497.7550 -250.8471 -37.5433 ENERGY: 19820 1355.5225 1794.1299 650.1965 22.9449 -8873.0123 -36.8245 0.0000 0.0000 3969.2580 -1117.7852 302.0218 1367.0624 -13.5636 43517.0616 -76.6740 78.2509 ENERGY: 19830 1373.3066 1749.6833 647.7343 20.1728 -8918.6034 -61.4377 0.0000 0.0000 4098.1138 -1091.0304 311.8265 401.0917 -754.4264 43557.4976 -489.3231 -361.4727 ENERGY: 19840 1352.8336 1785.5567 635.6582 20.8013 -8869.5711 -24.0585 0.0000 0.0000 4022.2557 -1076.5242 306.0545 1991.1557 949.9614 43454.1705 -78.0990 -3.7142 ENERGY: 19850 1351.1443 1766.3615 651.3525 16.8423 -8876.2765 -9.0967 0.0000 0.0000 4070.4492 -1029.2234 309.7215 1804.7640 689.2905 43448.6380 1060.5708 1123.7271 ENERGY: 19860 1368.7030 1822.1922 641.8249 18.9942 -8905.8629 -22.8433 0.0000 0.0000 4050.3224 -1026.6696 308.1901 400.2421 -1031.0057 43543.5855 -784.5945 -679.9065 ENERGY: 19870 1347.4614 1780.0622 644.8518 19.5944 -8864.3829 -36.5450 0.0000 0.0000 4074.0928 -1034.8654 309.9988 2668.9158 863.7500 43516.3359 36.1001 175.9312 ENERGY: 19880 1316.3603 1813.2498 648.9942 18.0921 -8826.4071 -68.3338 0.0000 0.0000 4036.3628 -1061.6816 307.1279 2004.1487 90.9625 43561.1187 496.6588 733.3128 ENERGY: 19890 1341.9894 1752.9421 639.7155 28.8577 -8817.1035 -79.6045 0.0000 0.0000 4084.4624 -1048.7409 310.7878 1621.6910 -116.4519 43546.0587 -510.8050 -311.4359 TIMING: 19900 CPU: 1957.24, 0.0929069/step Wall: 1957.24, 0.0929068/step, 0.00258075 hours remaining, 11104 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 19900 1328.3451 1774.4682 649.2877 20.7106 -8868.4279 -42.7535 0.0000 0.0000 4107.4674 -1030.9024 312.5382 2540.1743 1172.1019 43399.3899 733.8525 905.5764 WRITING COORDINATES TO DCD FILE AT STEP 19900 ENERGY: 19910 1374.0894 1740.1067 658.0640 20.4738 -8889.0257 -57.4481 0.0000 0.0000 4129.0011 -1024.7387 314.1767 1120.4145 -28.7363 43455.6320 382.9529 512.0731 ENERGY: 19920 1347.1153 1818.2515 650.4096 25.2625 -8818.3151 -59.7935 0.0000 0.0000 4020.6184 -1016.4513 305.9299 942.8002 -108.2982 43556.6538 -771.9383 -671.2288 ENERGY: 19930 1363.0210 1797.7863 649.1469 21.4156 -8812.1288 -82.5132 0.0000 0.0000 4028.3160 -1034.9562 306.5156 1986.2422 986.0363 43561.5550 520.0507 657.7595 ENERGY: 19940 1353.7241 1832.8989 663.7893 28.0124 -8861.8801 -58.5113 0.0000 0.0000 3983.4973 -1058.4695 303.1053 -146.4159 -1232.1548 43685.1279 -424.4803 -342.7461 ENERGY: 19950 1347.4010 1799.2920 669.0393 16.5960 -8878.9625 -19.5962 0.0000 0.0000 4036.4498 -1029.7806 307.1345 1882.3469 671.1502 43610.5947 -570.3417 -467.5102 ENERGY: 19960 1345.7073 1739.1331 659.5587 20.7873 -8862.9544 -3.2115 0.0000 0.0000 4079.5189 -1021.4606 310.4116 2310.4335 891.8178 43507.2353 1240.3962 1389.3157 ENERGY: 19970 1371.9627 1720.6356 663.2275 18.0273 -8872.0930 8.7487 0.0000 0.0000 4059.1383 -1030.3528 308.8609 1578.1230 -231.7947 43498.7812 -204.5916 -98.7651 ENERGY: 19980 1386.0233 1791.7009 660.2308 24.0590 -8883.5867 -32.8981 0.0000 0.0000 4034.0230 -1020.4477 306.9498 2787.8572 693.9549 43595.6937 264.8377 395.6577 ENERGY: 19990 1348.4478 1790.9337 653.1307 25.6772 -8798.6107 -85.2424 0.0000 0.0000 4034.5917 -1031.0721 306.9931 2002.7168 -160.5093 43783.3270 34.2286 232.3649 TIMING: 20000 CPU: 1966.47, 0.0922821/step Wall: 1966.47, 0.0922821/step, 0 hours remaining, 11104 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 20000 1343.0053 1745.8257 663.2841 21.1677 -8751.4835 -105.2125 0.0000 0.0000 4066.3752 -1017.0378 309.4115 1033.4291 -997.8834 43920.3590 -1126.0444 -995.8991 WRITING COORDINATES TO DCD FILE AT STEP 20000 WRITING EXTENDED SYSTEM TO OUTPUT FILE AT STEP 20000 CLOSING EXTENDED SYSTEM TRAJECTORY FILE WRITING COORDINATES TO OUTPUT FILE AT STEP 20000 CLOSING COORDINATE DCD FILE WRITING VELOCITIES TO OUTPUT FILE AT STEP 20000 ========================================== WallClock: 1984.355469 CPUTime: 1984.355469 Memory: 11104 kB End of program